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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:07:41 UTC

Update Date

2021-09-26 22:57:58 UTC

HMDB ID

HMDB0247975

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide

Description

(S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on (S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s,e)-n-(4-(4-acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-n-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide 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


  Mrv1652309112103072D          

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 53 56  1  0  0  0  0
M  END

HMDB0247975
     RDKit          3D
(S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(...
110115  0  0  0  0  0  0  0  0999 V2000
   10.0200    3.3712    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5831    2.0593   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688    1.0766   -0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855    1.8924   -1.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    2.9950   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4483    0.7732   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112103072D          

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M  END
> <DATABASE_ID>
HMDB0247975

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N1CCN(CC1)C1=CC=C(CN(C(CC2=CC=CC=C2)C(=O)N2CCN(CC3=CC=C(C=C3)C#N)CC2)C(=O)C=CC2=CC=C(C=C2)C(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3

> <INCHI_KEY>
BQZUYCCCNXOADJ-UHFFFAOYSA-N

> <FORMULA>
C47H54N6O3

> <MOLECULAR_WEIGHT>
750.988

> <EXACT_MASS>
750.425739623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.99891405346287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[4-(4-acetylpiperazin-1-yl)phenyl]methyl}-3-(4-tert-butylphenyl)-N-(1-{4-[(4-cyanophenyl)methyl]piperazin-1-yl}-1-oxo-3-phenylpropan-2-yl)prop-2-enamide

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.999255261666669

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.93270089378345

> <JCHEM_PKA_STRONGEST_BASIC>
6.345835920669157

> <JCHEM_POLAR_SURFACE_AREA>
91.20000000000002

> <JCHEM_REFRACTIVITY>
225.90129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[4-(4-acetylpiperazin-1-yl)phenyl]methyl}-3-(4-tert-butylphenyl)-N-(1-{4-[(4-cyanophenyl)methyl]piperazin-1-yl}-1-oxo-3-phenylpropan-2-yl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247975
     RDKit          3D
(S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(...
110115  0  0  0  0  0  0  0  0999 V2000
   10.0200    3.3712    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0157    5.5869    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7622    5.8383    1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    3.6577    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504    2.6050    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    1.1061    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    1.4940    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.4954   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8560    0.6334   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    3.3205    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    4.2239   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0443    3.2959   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    3.2543   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128    2.4163    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -0.9978   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.6896   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.3562    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -1.3943    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -3.0354   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -3.0437    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -4.8489   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -7.1578   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -8.8590   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -8.5833   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478  -10.2627   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -9.6109    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -9.2777   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596  -10.7893   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -9.4188   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373  -10.6051   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -8.9882    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -7.5785    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -5.2055    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.7531    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    2.9338   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.7853   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    2.4284   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    1.5741   -3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -0.0845   -4.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.8967   -4.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.0207   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    4.2456    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    4.1032    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    5.9740    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    4.7548    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    6.9496    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181    6.2853    2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    5.4482   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0873    5.0043   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8998    5.6193    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7296    6.0677    3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876    3.3405    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508    3.7128    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    2.7237    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    1.6233    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    1.7042    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    2.4220    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -0.5864   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    0.9263   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635   -0.2028   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965    0.5839   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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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      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.667  -9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.667 -12.320   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.334 -19.250   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.000 -23.100   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -0.000 -26.180   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334 -30.030   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -6.668 -31.570   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.232 -22.894   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.772 -20.226   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38   42                                                       
CONECT   42   41                                                            
CONECT   43   17   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   50   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0247975
HETATM    1  C1  UNL     1      10.020   3.371   0.113  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.583   2.059  -0.474  1.00  0.00           C  
HETATM    3  O1  UNL     1      10.369   1.077  -0.493  1.00  0.00           O  
HETATM    4  N1  UNL     1       8.286   1.892  -1.016  1.00  0.00           N  
HETATM    5  C3  UNL     1       7.319   2.995  -1.033  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.157   2.531  -0.202  1.00  0.00           C  
HETATM    7  N2  UNL     1       5.658   1.226  -0.653  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.448   0.773  -0.020  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.806  -0.378  -0.406  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.625  -0.778   0.232  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.060  -0.060   1.250  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.820  -0.441   1.928  1.00  0.00           C  
HETATM   13  N3  UNL     1      -0.362  -0.215   1.134  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.065  -1.173   0.441  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.183  -0.742  -0.188  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.894  -2.554   0.217  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.027  -3.368   0.627  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.059  -4.799   0.301  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.899  -5.357  -0.487  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.845  -6.729  -0.794  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.146  -7.546  -0.329  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.149  -8.981  -0.695  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.293  -9.196  -2.185  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.242  -9.707   0.045  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.188  -9.548  -0.278  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.115  -6.971   0.471  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.061  -5.616   0.774  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.817   1.214   1.005  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.433   1.826  -0.280  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.881   1.278  -1.547  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.058   1.704  -2.126  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.488   1.208  -3.357  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.754   0.277  -4.037  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.579  -0.163  -3.481  1.00  0.00           C  
HETATM   35  C30 UNL     1      -0.161   0.322  -2.281  1.00  0.00           C  
HETATM   36  C31 UNL     1      -2.124   1.435   1.564  1.00  0.00           C  
HETATM   37  O3  UNL     1      -2.750   0.389   1.983  1.00  0.00           O  
HETATM   38  N4  UNL     1      -2.809   2.653   1.716  1.00  0.00           N  
HETATM   39  C32 UNL     1      -2.309   3.964   1.361  1.00  0.00           C  
HETATM   40  C33 UNL     1      -3.147   4.979   2.163  1.00  0.00           C  
HETATM   41  N5  UNL     1      -4.463   4.943   1.608  1.00  0.00           N  
HETATM   42  C34 UNL     1      -5.292   6.070   1.862  1.00  0.00           C  
HETATM   43  C35 UNL     1      -6.621   5.797   1.231  1.00  0.00           C  
HETATM   44  C36 UNL     1      -6.734   5.498  -0.102  1.00  0.00           C  
HETATM   45  C37 UNL     1      -7.996   5.241  -0.658  1.00  0.00           C  
HETATM   46  C38 UNL     1      -9.117   5.288   0.124  1.00  0.00           C  
HETATM   47  C39 UNL     1     -10.426   5.016  -0.454  1.00  0.00           C  
HETATM   48  N6  UNL     1     -11.459   4.809  -0.932  1.00  0.00           N  
HETATM   49  C40 UNL     1      -9.016   5.587   1.462  1.00  0.00           C  
HETATM   50  C41 UNL     1      -7.762   5.838   1.997  1.00  0.00           C  
HETATM   51  C42 UNL     1      -5.062   3.658   1.710  1.00  0.00           C  
HETATM   52  C43 UNL     1      -4.150   2.605   2.273  1.00  0.00           C  
HETATM   53  C44 UNL     1       2.735   1.106   1.622  1.00  0.00           C  
HETATM   54  C45 UNL     1       3.891   1.494   0.995  1.00  0.00           C  
HETATM   55  C46 UNL     1       6.363   0.495  -1.661  1.00  0.00           C  
HETATM   56  C47 UNL     1       7.856   0.633  -1.571  1.00  0.00           C  
HETATM   57  H1  UNL     1      11.096   3.321   0.272  1.00  0.00           H  
HETATM   58  H2  UNL     1       9.778   4.224  -0.546  1.00  0.00           H  
HETATM   59  H3  UNL     1       9.488   3.525   1.080  1.00  0.00           H  
HETATM   60  H4  UNL     1       7.777   3.851  -0.499  1.00  0.00           H  
HETATM   61  H5  UNL     1       7.044   3.296  -2.046  1.00  0.00           H  
HETATM   62  H6  UNL     1       5.301   3.254  -0.260  1.00  0.00           H  
HETATM   63  H7  UNL     1       6.513   2.416   0.842  1.00  0.00           H  
HETATM   64  H8  UNL     1       4.178  -0.998  -1.194  1.00  0.00           H  
HETATM   65  H9  UNL     1       2.167  -1.690  -0.124  1.00  0.00           H  
HETATM   66  H10 UNL     1       0.690   0.356   2.777  1.00  0.00           H  
HETATM   67  H11 UNL     1       0.885  -1.394   2.412  1.00  0.00           H  
HETATM   68  H12 UNL     1      -1.708  -3.035  -0.437  1.00  0.00           H  
HETATM   69  H13 UNL     1       0.846  -3.044   1.236  1.00  0.00           H  
HETATM   70  H14 UNL     1      -1.738  -4.849  -0.927  1.00  0.00           H  
HETATM   71  H15 UNL     1      -1.630  -7.158  -1.431  1.00  0.00           H  
HETATM   72  H16 UNL     1      -0.634  -8.859  -2.673  1.00  0.00           H  
HETATM   73  H17 UNL     1       1.122  -8.583  -2.598  1.00  0.00           H  
HETATM   74  H18 UNL     1       0.448 -10.263  -2.376  1.00  0.00           H  
HETATM   75  H19 UNL     1       1.038  -9.611   1.133  1.00  0.00           H  
HETATM   76  H20 UNL     1       2.237  -9.278  -0.167  1.00  0.00           H  
HETATM   77  H21 UNL     1       1.260 -10.789  -0.206  1.00  0.00           H  
HETATM   78  H22 UNL     1      -1.930  -9.419  -1.092  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.037 -10.605  -0.018  1.00  0.00           H  
HETATM   80  H24 UNL     1      -1.571  -8.988   0.620  1.00  0.00           H  
HETATM   81  H25 UNL     1       1.929  -7.578   0.873  1.00  0.00           H  
HETATM   82  H26 UNL     1       1.846  -5.205   1.403  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.098   1.753   1.753  1.00  0.00           H  
HETATM   84  H28 UNL     1      -0.587   2.934  -0.209  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.721   1.785  -0.342  1.00  0.00           H  
HETATM   86  H30 UNL     1      -2.686   2.428  -1.660  1.00  0.00           H  
HETATM   87  H31 UNL     1      -3.424   1.574  -3.777  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.126  -0.084  -4.996  1.00  0.00           H  
HETATM   89  H33 UNL     1      -0.001  -0.897  -4.013  1.00  0.00           H  
HETATM   90  H34 UNL     1       0.763  -0.021  -1.838  1.00  0.00           H  
HETATM   91  H35 UNL     1      -2.498   4.246   0.307  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.252   4.103   1.686  1.00  0.00           H  
HETATM   93  H37 UNL     1      -2.692   5.974   1.926  1.00  0.00           H  
HETATM   94  H38 UNL     1      -3.095   4.755   3.244  1.00  0.00           H  
HETATM   95  H39 UNL     1      -4.865   6.950   1.344  1.00  0.00           H  
HETATM   96  H40 UNL     1      -5.418   6.285   2.943  1.00  0.00           H  
HETATM   97  H41 UNL     1      -5.898   5.448  -0.756  1.00  0.00           H  
HETATM   98  H42 UNL     1      -8.087   5.004  -1.707  1.00  0.00           H  
HETATM   99  H43 UNL     1      -9.900   5.619   2.057  1.00  0.00           H  
HETATM  100  H44 UNL     1      -7.730   6.068   3.053  1.00  0.00           H  
HETATM  101  H45 UNL     1      -5.488   3.340   0.713  1.00  0.00           H  
HETATM  102  H46 UNL     1      -5.951   3.713   2.377  1.00  0.00           H  
HETATM  103  H47 UNL     1      -4.102   2.724   3.358  1.00  0.00           H  
HETATM  104  H48 UNL     1      -4.635   1.623   2.080  1.00  0.00           H  
HETATM  105  H49 UNL     1       2.327   1.704   2.418  1.00  0.00           H  
HETATM  106  H50 UNL     1       4.366   2.422   1.339  1.00  0.00           H  
HETATM  107  H51 UNL     1       6.086  -0.586  -1.611  1.00  0.00           H  
HETATM  108  H52 UNL     1       6.070   0.926  -2.658  1.00  0.00           H  
HETATM  109  H53 UNL     1       8.263  -0.203  -0.950  1.00  0.00           H  
HETATM  110  H54 UNL     1       8.297   0.584  -2.608  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    3    4
CONECT    4    5   56
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   55
CONECT    8    9    9   54
CONECT    9   10   64
CONECT   10   11   11   65
CONECT   11   12   53
CONECT   12   13   66   67
CONECT   13   14   28
CONECT   14   15   15   16
CONECT   16   17   17   68
CONECT   17   18   69
CONECT   18   19   19   27
CONECT   19   20   70
CONECT   20   21   21   71
CONECT   21   22   26
CONECT   22   23   24   25
CONECT   23   72   73   74
CONECT   24   75   76   77
CONECT   25   78   79   80
CONECT   26   27   27   81
CONECT   27   82
CONECT   28   29   36   83
CONECT   29   30   84   85
CONECT   30   31   31   35
CONECT   31   32   86
CONECT   32   33   33   87
CONECT   33   34   88
CONECT   34   35   35   89
CONECT   35   90
CONECT   36   37   37   38
CONECT   38   39   52
CONECT   39   40   91   92
CONECT   40   41   93   94
CONECT   41   42   51
CONECT   42   43   95   96
CONECT   43   44   44   50
CONECT   44   45   97
CONECT   45   46   46   98
CONECT   46   47   49
CONECT   47   48   48   48
CONECT   49   50   50   99
CONECT   50  100
CONECT   51   52  101  102
CONECT   52  103  104
CONECT   53   54   54  105
CONECT   54  106
CONECT   55   56  107  108
CONECT   56  109  110
END

HMDB0247975
     RDKit          3D
(S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(...
110115  0  0  0  0  0  0  0  0999 V2000
   10.0200    3.3712    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5831    2.0593   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688    1.0766   -0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855    1.8924   -1.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    2.9950   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    2.5306   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579    1.2260   -0.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    0.7732   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -0.3779   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -0.7778    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.0601    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -0.4415    1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -0.2149    1.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645   -1.1735    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -0.7417   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -2.5544    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -3.3679    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -4.7985    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -5.3570   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -6.7293   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -7.5458   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -8.9808   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -9.1961   -2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -9.7065    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -9.5480   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -6.9709    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609   -5.6159    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    1.2144    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325    1.8263   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    1.2785   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    1.7043   -2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.2080   -3.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.2773   -4.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -0.1629   -3.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.3217   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    1.4347    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.3891    1.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    2.6529    1.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085    3.9641    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    4.9795    2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    4.9426    1.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    6.0697    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6206    5.7971    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337    5.4982   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9964    5.2408   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1169    5.2875    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4258    5.0163   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4587    4.8086   -0.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0157    5.5869    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7622    5.8383    1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    3.6577    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504    2.6050    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    1.1061    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    1.4940    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.4954   -1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8560    0.6334   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    3.3205    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    4.2239   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4881    3.5247    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765    3.8507   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    3.2959   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    3.2543   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128    2.4163    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -0.9978   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.6896   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.3562    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -1.3943    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -3.0354   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -3.0437    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -4.8489   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -7.1578   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -8.8590   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -8.5833   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478  -10.2627   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -9.6109    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -9.2777   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596  -10.7893   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -9.4188   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373  -10.6051   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -8.9882    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -7.5785    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -5.2055    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.7531    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    2.9338   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.7853   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    2.4284   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    1.5741   -3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -0.0845   -4.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.8967   -4.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.0207   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    4.2456    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    4.1032    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    5.9740    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    4.7548    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    6.9496    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181    6.2853    2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976    5.4482   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0873    5.0043   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8998    5.6193    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7296    6.0677    3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876    3.3405    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508    3.7128    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    2.7237    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    1.6233    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    1.7042    2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    2.4220    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -0.5864   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    0.9263   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635   -0.2028   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965    0.5839   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₇H₅₄N₆O₃

Average Molecular Weight

750.988

Monoisotopic Molecular Weight

750.425739623

IUPAC Name

N-{[4-(4-acetylpiperazin-1-yl)phenyl]methyl}-3-(4-tert-butylphenyl)-N-(1-{4-[(4-cyanophenyl)methyl]piperazin-1-yl}-1-oxo-3-phenylpropan-2-yl)prop-2-enamide

Traditional Name

N-{[4-(4-acetylpiperazin-1-yl)phenyl]methyl}-3-(4-tert-butylphenyl)-N-(1-{4-[(4-cyanophenyl)methyl]piperazin-1-yl}-1-oxo-3-phenylpropan-2-yl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCN(CC1)C1=CC=C(CN(C(CC2=CC=CC=C2)C(=O)N2CCN(CC3=CC=C(C=C3)C#N)CC2)C(=O)C=CC2=CC=C(C=C2)C(C)(C)C)C=C1

InChI Identifier

InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3

InChI Key

BQZUYCCCNXOADJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Phenylpiperazine
Cinnamic acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
Phenylpropane
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Styrene
Phenylmethylamine
Benzylamine
Benzonitrile
Aralkylamine
N-alkylpiperazine
Benzenoid
Monocyclic benzene moiety
Acetamide
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Amino acid or derivatives
Azacycle
Nitrile
Carbonitrile
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	6.79	ALOGPS
logP	7	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	17.93	ChemAxon
pKa (Strongest Basic)	6.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.2 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	225.9 m³·mol⁻¹	ChemAxon
Polarizability	86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	270.302	30932474
DeepCCS	[M-H]-	268.407	30932474
DeepCCS	[M-2H]-	302.248	30932474
DeepCCS	[M+Na]+	276.122	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide	CC(=O)N1CCN(CC1)C1=CC=C(CN(C(CC2=CC=CC=C2)C(=O)N2CCN(CC3=CC=C(C=C3)C#N)CC2)C(=O)C=CC2=CC=C(C=C2)C(C)(C)C)C=C1	6720.9	Standard polar	33892256
(S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide	CC(=O)N1CCN(CC1)C1=CC=C(CN(C(CC2=CC=CC=C2)C(=O)N2CCN(CC3=CC=C(C=C3)C#N)CC2)C(=O)C=CC2=CC=C(C=C2)C(C)(C)C)C=C1	5589.1	Standard non polar	33892256
(S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide	CC(=O)N1CCN(CC1)C1=CC=C(CN(C(CC2=CC=CC=C2)C(=O)N2CCN(CC3=CC=C(C=C3)C#N)CC2)C(=O)C=CC2=CC=C(C=C2)C(C)(C)C)C=C1	6912.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide 10V, Positive-QTOF	splash10-0udi-0600000900-f42c229d866d99792f21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide 20V, Positive-QTOF	splash10-0gb9-2735011900-c8b961d63922ca71df58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide 40V, Positive-QTOF	splash10-014i-3910002100-40cbf096d78618f0ce7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide 10V, Negative-QTOF	splash10-0002-0001100900-1bc419f20d27fb7425d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide 20V, Negative-QTOF	splash10-005a-0259834500-1da8b0c6102369d6e6dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide 40V, Negative-QTOF	splash10-0gi1-0974202200-8369b7d44a4305a0311f	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67322836

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 (S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide (HMDB0247975)

MOL for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

3D MOL for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

3D SDF for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

3D-SDF for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

PDB for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

3D PDB for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

SMILES for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

INCHI for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

Structure for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

3D Structure for HMDB0247975 ((S,E)-N-(4-(4-Acetylpiperazin-1-yl)benzyl)-3-(4-(tert-butyl)phenyl)-N-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)acrylamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra