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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:49:32 UTC

Update Date

2021-09-26 23:00:05 UTC

HMDB ID

HMDB0249318

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone

Description

4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review very few articles have been published on 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[[(2s)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1h-benzimidazol-2-yl]-2(1h)-pyridinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112105492D          

 34 38  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0249318
     RDKit          3D
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholiny...
 60 64  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112105492D          

 34 38  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249318

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC2=C1N=C(N2)C1=C(NCC(O)C2=CC(Cl)=CC=C2)C=CNC1=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)

> <INCHI_KEY>
ZWVZORIKUNOTCS-UHFFFAOYSA-N

> <FORMULA>
C25H26ClN5O3

> <MOLECULAR_WEIGHT>
479.97

> <EXACT_MASS>
479.1724174

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.94301495809897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.846286331999999

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.264381317028315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.575062962950998

> <JCHEM_PKA_STRONGEST_BASIC>
3.3247532231308115

> <JCHEM_POLAR_SURFACE_AREA>
102.51

> <JCHEM_REFRACTIVITY>
133.13369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-1,3-benzodiazol-2-yl]-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249318
     RDKit          3D
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholiny...
 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.4526   -0.7465   -2.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.5569   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.8527   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.6814   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832   -0.9817   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125   -1.1799    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3405   -0.1341    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1933   -0.4443    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5869   -0.1227   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395   -1.0933   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -0.1825    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.1311    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.6203    1.6463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.7420    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    1.2705    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    1.1531    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.3523   -0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.3363   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    0.6759   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.9980   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.2633   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.3550   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -2.2170    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   -1.9872    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -0.8984   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -0.6004   -0.9057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -0.0406   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    1.7287    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    2.3965    2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5012    3.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    1.9416    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    2.0295    3.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    0.3185   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.0599   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -1.3413   -3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.2072   -2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.2791   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -1.2398   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7720   -2.1562    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -1.1591    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    0.8463    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -0.1634    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2645    0.9197   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3507   -0.2204   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626   -0.9900   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -2.1158   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -0.0208    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.8401    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.5106   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    1.0399   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.6544   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    0.5339   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    2.5501   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -1.5598   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -3.0886    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834   -2.6713    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    0.7891   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    1.6622    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.8437    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    2.9972    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 16 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 14 33  2  0
 33 34  1  0
 34  2  1  0
 10  5  1  0
 34 12  2  0
 31 15  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.433   2.104   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.877   3.437   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.877  -1.897   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.107  -3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.877  -4.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.107  -5.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.877  -7.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.107  -8.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.433  -8.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.203  -7.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.433  -5.898   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       0.877  -9.899   0.000  0.00  0.00          Cl+0
HETATM   28  O   UNK     0       2.417  -4.565   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       8.788  -0.770   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.122  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   23                                                            
CONECT   28   20                                                            
CONECT   29    4   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0249318
HETATM    1  C1  UNL     1      -1.453  -0.746  -2.810  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.187  -0.557  -1.531  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.513  -0.853  -1.401  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.217  -0.681  -0.212  1.00  0.00           C  
HETATM    5  N1  UNL     1      -5.583  -0.982  -0.116  1.00  0.00           N  
HETATM    6  C5  UNL     1      -6.212  -1.180   1.165  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.340  -0.134   1.221  1.00  0.00           C  
HETATM    8  O1  UNL     1      -8.193  -0.444   0.148  1.00  0.00           O  
HETATM    9  C7  UNL     1      -7.587  -0.123  -1.063  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.439  -1.093  -1.270  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.482  -0.183   0.859  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.142   0.131   0.778  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.208   0.620   1.646  1.00  0.00           N  
HETATM   14  C11 UNL     1      -0.021   0.742   1.040  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.244   1.271   1.578  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.431   1.153   0.813  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.439   0.352  -0.340  1.00  0.00           N  
HETATM   18  C14 UNL     1       3.121   0.336  -1.539  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.531   0.676  -1.756  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.904   1.998  -1.542  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.485  -0.263  -1.126  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.094  -1.355  -0.391  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.010  -2.217   0.186  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.350  -1.987   0.030  1.00  0.00           C  
HETATM   25  C20 UNL     1       7.761  -0.898  -0.703  1.00  0.00           C  
HETATM   26 CL1  UNL     1       9.472  -0.600  -0.906  1.00  0.00          CL  
HETATM   27  C21 UNL     1       6.829  -0.041  -1.278  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.580   1.729   1.304  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.524   2.397   2.525  1.00  0.00           C  
HETATM   30  N4  UNL     1       2.405   2.501   3.239  1.00  0.00           N  
HETATM   31  C24 UNL     1       1.264   1.942   2.773  1.00  0.00           C  
HETATM   32  O3  UNL     1       0.195   2.030   3.434  1.00  0.00           O  
HETATM   33  N5  UNL     1      -0.242   0.318  -0.215  1.00  0.00           N  
HETATM   34  C25 UNL     1      -1.503  -0.060  -0.423  1.00  0.00           C  
HETATM   35  H1  UNL     1      -2.091  -1.341  -3.480  1.00  0.00           H  
HETATM   36  H2  UNL     1      -0.476  -1.207  -2.584  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.251   0.279  -3.208  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.999  -1.240  -2.288  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.772  -2.156   1.070  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.565  -1.159   2.031  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.846   0.846   1.062  1.00  0.00           H  
HETATM   42  H8  UNL     1      -7.875  -0.163   2.169  1.00  0.00           H  
HETATM   43  H9  UNL     1      -7.265   0.920  -1.002  1.00  0.00           H  
HETATM   44  H10 UNL     1      -8.351  -0.220  -1.854  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.963  -0.990  -2.236  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.903  -2.116  -1.212  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.980  -0.021   1.815  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.448   0.840   2.623  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.741  -0.511  -0.211  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.546   1.040  -2.276  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.935  -0.654  -2.090  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.718   0.534  -2.878  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.096   2.550  -1.669  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.061  -1.560  -0.252  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.706  -3.089   0.773  1.00  0.00           H  
HETATM   56  H22 UNL     1       8.083  -2.671   0.488  1.00  0.00           H  
HETATM   57  H23 UNL     1       7.209   0.789  -1.836  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.552   1.662   0.808  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.468   2.844   2.879  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.350   2.997   4.154  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   34
CONECT    3    4   38
CONECT    4    5   11   11
CONECT    5    6   10
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9
CONECT    9   10   43   44
CONECT   10   45   46
CONECT   11   12   47
CONECT   12   13   34   34
CONECT   13   14   48
CONECT   14   15   33   33
CONECT   15   16   16   31
CONECT   16   17   28
CONECT   17   18   49
CONECT   18   19   50   51
CONECT   19   20   21   52
CONECT   20   53
CONECT   21   22   22   27
CONECT   22   23   54
CONECT   23   24   24   55
CONECT   24   25   56
CONECT   25   26   27   27
CONECT   27   57
CONECT   28   29   29   58
CONECT   29   30   59
CONECT   30   31   60
CONECT   31   32   32
CONECT   33   34
END

HMDB0249318
     RDKit          3D
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholiny...
 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.4526   -0.7465   -2.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.5569   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.8527   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.6814   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832   -0.9817   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125   -1.1799    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3405   -0.1341    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1933   -0.4443    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5869   -0.1227   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395   -1.0933   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -0.1825    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.1311    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.6203    1.6463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.7420    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    1.2705    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    1.1531    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.3523   -0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.3363   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    0.6759   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.9980   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -0.2633   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.3550   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -2.2170    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   -1.9872    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -0.8984   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -0.6004   -0.9057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -0.0406   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    1.7287    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    2.3965    2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5012    3.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    1.9416    2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    2.0295    3.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    0.3185   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.0599   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -1.3413   -3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.2072   -2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.2791   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -1.2398   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7720   -2.1562    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -1.1591    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    0.8463    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -0.1634    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2645    0.9197   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3507   -0.2204   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626   -0.9900   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -2.1158   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -0.0208    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.8401    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.5106   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    1.0399   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.6544   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    0.5339   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    2.5501   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -1.5598   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -3.0886    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834   -2.6713    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    0.7891   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    1.6622    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.8437    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    2.9972    4.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 16 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 14 33  2  0
 33 34  1  0
 34  2  1  0
 10  5  1  0
 34 12  2  0
 31 15  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆ClN₅O₃

Average Molecular Weight

479.97

Monoisotopic Molecular Weight

479.1724174

IUPAC Name

4-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydropyridin-2-one

Traditional Name

4-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-1,3-benzodiazol-2-yl]-1H-pyridin-2-one

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC2=C1N=C(N2)C1=C(NCC(O)C2=CC(Cl)=CC=C2)C=CNC1=O)N1CCOCC1

InChI Identifier

InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)

InChI Key

ZWVZORIKUNOTCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Dihydropyridine
Halobenzene
Chlorobenzene
Pyridinone
Secondary aliphatic/aromatic amine
Aminopyridine
Aralkylamine
Aryl halide
Aryl chloride
Morpholine
Monocyclic benzene moiety
Oxazinane
Pyridine
Hydropyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Imidazole
Azole
1,2-aminoalcohol
Secondary alcohol
Lactam
Tertiary amine
Oxacycle
Azacycle
Ether
Secondary amine
Dialkyl ether
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.57	ALOGPS
logP	2.85	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.58	ChemAxon
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.13 m³·mol⁻¹	ChemAxon
Polarizability	50.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.778	30932474
DeepCCS	[M-H]-	211.383	30932474
DeepCCS	[M-2H]-	244.297	30932474
DeepCCS	[M+Na]+	219.715	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone	CC1=CC(=CC2=C1N=C(N2)C1=C(NCC(O)C2=CC(Cl)=CC=C2)C=CNC1=O)N1CCOCC1	5077.0	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone	CC1=CC(=CC2=C1N=C(N2)C1=C(NCC(O)C2=CC(Cl)=CC=C2)C=CNC1=O)N1CCOCC1	4145.0	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone	CC1=CC(=CC2=C1N=C(N2)C1=C(NCC(O)C2=CC(Cl)=CC=C2)C=CNC1=O)N1CCOCC1	5188.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)C=C[NH]C1=O)N2[Si](C)(C)C	4301.5	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)C=C[NH]C1=O)N2[Si](C)(C)C	3720.5	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)C=C[NH]C1=O)N2[Si](C)(C)C	5266.4	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=C[NH]C1=O)[NH]2	4245.5	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=C[NH]C1=O)[NH]2	3798.3	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=C[NH]C1=O)[NH]2	5185.6	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C)C1=O)[NH]2	4382.2	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C)C1=O)[NH]2	3842.1	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C)C1=O)[NH]2	5346.9	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C	4270.4	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C	3783.0	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C	5354.7	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #5	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	4476.8	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #5	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	3837.9	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #5	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	5508.3	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #6	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)[NH]2	4355.6	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #6	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)[NH]2	3894.6	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TMS,isomer #6	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)[NH]2	5466.1	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C	4207.9	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C	3683.9	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C	4904.8	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	4317.3	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	3754.7	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	5079.1	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)[NH]2	4281.2	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)[NH]2	3822.1	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)[NH]2	5039.5	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	4329.7	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	3808.4	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	5195.5	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,4TMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	4289.5	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,4TMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	3719.4	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,4TMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C)C=CN([Si](C)(C)C)C1=O)N2[Si](C)(C)C	4818.6	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)C=C[NH]C1=O)N2[Si](C)(C)C(C)(C)C	4660.1	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)C=C[NH]C1=O)N2[Si](C)(C)C(C)(C)C	4105.1	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)C=C[NH]C1=O)N2[Si](C)(C)C(C)(C)C	5275.5	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=C[NH]C1=O)[NH]2	4615.2	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=C[NH]C1=O)[NH]2	4204.1	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=C[NH]C1=O)[NH]2	5236.0	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C(C)(C)C)C1=O)[NH]2	4745.3	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C(C)(C)C)C1=O)[NH]2	4256.4	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C(C)(C)C)C1=O)[NH]2	5363.5	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C(C)(C)C	4627.1	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C(C)(C)C	4146.0	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C(C)(C)C	5349.8	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #5	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C(C)(C)C)C1=O)N2[Si](C)(C)C(C)(C)C	4830.0	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #5	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C(C)(C)C)C1=O)N2[Si](C)(C)C(C)(C)C	4227.8	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #5	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C(C)(C)C)C1=O)N2[Si](C)(C)C(C)(C)C	5465.9	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #6	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=CN([Si](C)(C)C(C)(C)C)C1=O)[NH]2	4733.6	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #6	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=CN([Si](C)(C)C(C)(C)C)C1=O)[NH]2	4276.5	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,2TBDMS,isomer #6	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=CN([Si](C)(C)C(C)(C)C)C1=O)[NH]2	5469.3	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C(C)(C)C	4709.2	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C(C)(C)C	4246.2	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #1	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=C[NH]C1=O)N2[Si](C)(C)C(C)(C)C	4982.0	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C(C)(C)C)C1=O)N2[Si](C)(C)C(C)(C)C	4851.9	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C(C)(C)C)C1=O)N2[Si](C)(C)C(C)(C)C	4312.4	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #2	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(NCC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)C=CN([Si](C)(C)C(C)(C)C)C1=O)N2[Si](C)(C)C(C)(C)C	5130.5	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=CN([Si](C)(C)C(C)(C)C)C1=O)[NH]2	4809.4	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=CN([Si](C)(C)C(C)(C)C)C1=O)[NH]2	4394.4	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #3	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O[Si](C)(C)C(C)(C)C)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=CN([Si](C)(C)C(C)(C)C)C1=O)[NH]2	5116.3	Standard polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=CN([Si](C)(C)C(C)(C)C)C1=O)N2[Si](C)(C)C(C)(C)C	4835.2	Semi standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=CN([Si](C)(C)C(C)(C)C)C1=O)N2[Si](C)(C)C(C)(C)C	4368.1	Standard non polar	33892256
4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone,3TBDMS,isomer #4	CC1=CC(N2CCOCC2)=CC2=C1N=C(C1=C(N(CC(O)C3=CC=CC(Cl)=C3)[Si](C)(C)C(C)(C)C)C=CN([Si](C)(C)C(C)(C)C)C1=O)N2[Si](C)(C)C(C)(C)C	5238.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pc-1927500000-023ba91da3aff6db3671	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone 10V, Positive-QTOF	splash10-03e9-0000900000-bf976480b0d73d5e45e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone 20V, Positive-QTOF	splash10-03e9-0012900000-cd8fe6972553aac154c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone 40V, Positive-QTOF	splash10-01ti-0925500000-4d68bd7585995c427974	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone 10V, Negative-QTOF	splash10-004i-0000900000-0ab96bb916ec2c5499ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone 20V, Negative-QTOF	splash10-03e9-3232900000-e941c0b5c8f86cd6b2a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone 40V, Negative-QTOF	splash10-001i-9121200000-d3a6b508c1c109ecb22f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10757947

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135398504

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone (HMDB0249318)

MOL for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

3D MOL for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

3D SDF for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

3D-SDF for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

PDB for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

3D PDB for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

SMILES for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

INCHI for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

Structure for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

3D Structure for HMDB0249318 (4-[[(2S)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino]-3-[7-methyl-5-(4-morpholinyl)-1H-benzimidazol-2-yl]-2(1H)-pyridinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra