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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:55:44 UTC

Update Date

2021-09-26 23:01:08 UTC

HMDB ID

HMDB0249963

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester

Description

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(methoxycarbonyl)piperazin-2-yl}ethanimidic acid belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(methoxycarbonyl)piperazin-2-yl}ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-{[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester 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


  Mrv1652309112108562D          

 35 39  0  0  0  0            999 V2000
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M  END

HMDB0249963
     RDKit          3D
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrim...
 60 64  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112108562D          

 35 39  0  0  0  0            999 V2000
    7.0714   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2135   -2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249963

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)N1CCN(C(CC(=O)NCC2=CC3=C(OCO3)C=C2)C1)C1=NC(=NC=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)

> <INCHI_KEY>
NVYMEDQKBQMAKF-UHFFFAOYSA-N

> <FORMULA>
C23H25N7O5

> <MOLECULAR_WEIGHT>
479.497

> <EXACT_MASS>
479.191716933

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.337510061297515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.426695562333333

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.836689032196869

> <JCHEM_PKA_STRONGEST_BASIC>
6.16317585519378

> <JCHEM_POLAR_SURFACE_AREA>
123.94000000000001

> <JCHEM_REFRACTIVITY>
134.85630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}-4-[2-(imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249963
     RDKit          3D
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrim...
 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.5826    5.4177    2.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    4.1435    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994    3.7497    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    4.5956    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    2.4486    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    2.1019   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.6502   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.1874   -0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -1.3536    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -2.1283    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -3.2795    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051   -3.5901    1.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -2.8410    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -3.2084   -0.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0519   -2.8144   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2805   -3.3731   -2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6097   -4.0990   -1.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6241   -4.0000   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -1.7442   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    0.2723    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.5151   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.9772   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.0834    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.3164   -1.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.7607   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    0.6950   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.4679    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -0.5306    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -1.3435    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -1.1290   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -0.1257   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -2.0565   -1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604   -2.8212   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730   -2.4040    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    1.5708    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    6.2328    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    5.4226    3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    5.5657    2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    2.6899   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    2.5348   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.4369   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066    0.3403   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -1.8558    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -3.8781    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256   -2.1688   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080   -3.2832   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6374   -4.4947    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.3835    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    1.2615   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -0.4520   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    1.2338   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    2.4942   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    2.3254   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    1.0754    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -0.7116    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    0.0398   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396   -2.5404   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025   -3.9053   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    2.0723    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    1.2112    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 20 35  1  0
 35  5  1  0
 19  9  1  0
 31 26  1  0
 18 14  1  0
 34 29  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 33 57  1  0
 33 58  1  0
 35 59  1  0
 35 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      13.200  -0.237   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.866  -1.007   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.866  -2.547   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.200  -3.317   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      10.533  -3.317   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.533  -4.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.199  -5.627   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.865  -4.857   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.198  -0.237   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.531  -5.627   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.531  -7.167   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.198  -7.937   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.864  -7.167   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.864  -5.627   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.198  -4.857   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.198  -9.477   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.444 -10.382   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.968 -11.847   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       4.428 -11.847   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.952 -10.382   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18                                                       
CONECT   25    8   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0249963
HETATM    1  C1  UNL     1      -1.583   5.418   2.678  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.389   4.143   2.096  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.999   3.750   0.922  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.765   4.596   0.362  1.00  0.00           O  
HETATM    5  N1  UNL     1      -1.800   2.449   0.331  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.461   2.102  -0.886  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.564   0.650  -1.186  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.907  -0.187  -0.172  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.568  -1.354   0.266  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.059  -2.128   1.275  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.758  -3.279   1.666  1.00  0.00           C  
HETATM   12  N3  UNL     1      -3.905  -3.590   1.041  1.00  0.00           N  
HETATM   13  C8  UNL     1      -4.420  -2.841   0.049  1.00  0.00           C  
HETATM   14  N4  UNL     1      -5.652  -3.208  -0.596  1.00  0.00           N  
HETATM   15  C9  UNL     1      -6.052  -2.814  -1.816  1.00  0.00           C  
HETATM   16  C10 UNL     1      -7.281  -3.373  -2.080  1.00  0.00           C  
HETATM   17  N5  UNL     1      -7.610  -4.099  -1.016  1.00  0.00           N  
HETATM   18  C11 UNL     1      -6.624  -4.000  -0.116  1.00  0.00           C  
HETATM   19  N6  UNL     1      -3.741  -1.744  -0.314  1.00  0.00           N  
HETATM   20  C12 UNL     1      -0.633   0.272   0.274  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.326   0.515  -0.876  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.665   0.977  -0.427  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.932   1.083   0.798  1.00  0.00           O  
HETATM   24  N7  UNL     1       2.694   1.316  -1.331  1.00  0.00           N  
HETATM   25  C15 UNL     1       3.984   1.761  -0.916  1.00  0.00           C  
HETATM   26  C16 UNL     1       4.879   0.695  -0.412  1.00  0.00           C  
HETATM   27  C17 UNL     1       5.048   0.468   0.937  1.00  0.00           C  
HETATM   28  C18 UNL     1       5.882  -0.531   1.398  1.00  0.00           C  
HETATM   29  C19 UNL     1       6.582  -1.343   0.535  1.00  0.00           C  
HETATM   30  C20 UNL     1       6.424  -1.129  -0.822  1.00  0.00           C  
HETATM   31  C21 UNL     1       5.586  -0.126  -1.269  1.00  0.00           C  
HETATM   32  O4  UNL     1       7.217  -2.056  -1.463  1.00  0.00           O  
HETATM   33  C22 UNL     1       7.960  -2.821  -0.537  1.00  0.00           C  
HETATM   34  O5  UNL     1       7.473  -2.404   0.725  1.00  0.00           O  
HETATM   35  C23 UNL     1      -0.919   1.571   1.041  1.00  0.00           C  
HETATM   36  H1  UNL     1      -1.215   6.233   2.047  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.975   5.423   3.616  1.00  0.00           H  
HETATM   38  H3  UNL     1      -2.630   5.566   2.994  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.955   2.690  -1.709  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.507   2.535  -0.896  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.002   0.437  -2.141  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.607   0.340  -1.338  1.00  0.00           H  
HETATM   43  H8  UNL     1      -1.135  -1.856   1.763  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.334  -3.878   2.468  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.526  -2.169  -2.504  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.908  -3.283  -2.955  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.637  -4.495   0.844  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.098  -0.383   0.971  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.042   1.262  -1.590  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.497  -0.452  -1.402  1.00  0.00           H  
HETATM   51  H16 UNL     1       2.488   1.234  -2.352  1.00  0.00           H  
HETATM   52  H17 UNL     1       3.838   2.494  -0.084  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.473   2.325  -1.745  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.527   1.075   1.668  1.00  0.00           H  
HETATM   55  H20 UNL     1       6.017  -0.712   2.459  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.464   0.040  -2.329  1.00  0.00           H  
HETATM   57  H22 UNL     1       9.040  -2.540  -0.642  1.00  0.00           H  
HETATM   58  H23 UNL     1       7.803  -3.905  -0.652  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.032   2.072   1.409  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.510   1.211   1.938  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   35
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   20
CONECT    9   10   10   19
CONECT   10   11   43
CONECT   11   12   12   44
CONECT   12   13
CONECT   13   14   19   19
CONECT   14   15   18
CONECT   15   16   16   45
CONECT   16   17   46
CONECT   17   18   18
CONECT   18   47
CONECT   20   21   35   48
CONECT   21   22   49   50
CONECT   22   23   23   24
CONECT   24   25   51
CONECT   25   26   52   53
CONECT   26   27   27   31
CONECT   27   28   54
CONECT   28   29   29   55
CONECT   29   30   34
CONECT   30   31   31   32
CONECT   31   56
CONECT   32   33
CONECT   33   34   57   58
CONECT   35   59   60
END

HMDB0249963
     RDKit          3D
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrim...
 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.5826    5.4177    2.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    4.1435    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994    3.7497    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    4.5956    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    2.4486    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    2.1019   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.6502   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.1874   -0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -1.3536    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -2.1283    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -3.2795    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051   -3.5901    1.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -2.8410    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -3.2084   -0.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0519   -2.8144   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2805   -3.3731   -2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6097   -4.0990   -1.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6241   -4.0000   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -1.7442   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    0.2723    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.5151   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.9772   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.0834    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.3164   -1.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.7607   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    0.6950   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    0.4679    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -0.5306    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821   -1.3435    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -1.1290   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -0.1257   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -2.0565   -1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604   -2.8212   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730   -2.4040    0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    1.5708    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    6.2328    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    5.4226    3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    5.5657    2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    2.6899   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    2.5348   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.4369   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066    0.3403   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -1.8558    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -3.8781    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256   -2.1688   -2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080   -3.2832   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6374   -4.4947    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.3835    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    1.2615   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -0.4520   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    1.2338   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    2.4942   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    2.3254   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    1.0754    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -0.7116    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    0.0398   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396   -2.5404   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025   -3.9053   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    2.0723    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    1.2112    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 20 35  1  0
 35  5  1  0
 19  9  1  0
 31 26  1  0
 18 14  1  0
 34 29  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  0
 28 55  1  0
 31 56  1  0
 33 57  1  0
 33 58  1  0
 35 59  1  0
 35 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(2H-1,3-Benzodioxol-5-yl)methyl]-2-{1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(methoxycarbonyl)piperazin-2-yl}ethanimidate	Generator
3-{[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylate methyl ester	Generator

Chemical Formula

C₂₃H₂₅N₇O₅

Average Molecular Weight

479.497

Monoisotopic Molecular Weight

479.191716933

IUPAC Name

methyl 3-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

Traditional Name

methyl 3-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}-4-[2-(imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)N1CCN(C(CC(=O)NCC2=CC3=C(OCO3)C=C2)C1)C1=NC(=NC=C1)N1C=CN=C1

InChI Identifier

InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)

InChI Key

NVYMEDQKBQMAKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Beta amino acid or derivatives
Benzodioxole
Piperazine-1-carboxylic acid
Imidazolyl carboxylic acid derivative
Dialkylarylamine
Aminopyrimidine
N-substituted imidazole
Imidolactam
Benzenoid
Pyrimidine
Methylcarbamate
Azole
Imidazole
Heteroaromatic compound
Carbamic acid ester
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Oxacycle
Carboxylic acid derivative
Acetal
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
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)

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	1	ALOGPS
logP	1.43	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	123.94 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.86 m³·mol⁻¹	ChemAxon
Polarizability	49.34 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]+	203.856	30932474
DeepCCS	[M-H]-	201.46	30932474
DeepCCS	[M-2H]-	234.345	30932474
DeepCCS	[M+Na]+	209.768	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester	COC(=O)N1CCN(C(CC(=O)NCC2=CC3=C(OCO3)C=C2)C1)C1=NC(=NC=C1)N1C=CN=C1	5122.8	Standard polar	33892256
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester	COC(=O)N1CCN(C(CC(=O)NCC2=CC3=C(OCO3)C=C2)C1)C1=NC(=NC=C1)N1C=CN=C1	4018.4	Standard non polar	33892256
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester	COC(=O)N1CCN(C(CC(=O)NCC2=CC3=C(OCO3)C=C2)C1)C1=NC(=NC=C1)N1C=CN=C1	4451.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester,1TMS,isomer #1	COC(=O)N1CCN(C2=CC=NC(N3C=CN=C3)=N2)C(CC(=O)N(CC2=CC=C3OCOC3=C2)[Si](C)(C)C)C1	4205.0	Semi standard non polar	33892256
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester,1TMS,isomer #1	COC(=O)N1CCN(C2=CC=NC(N3C=CN=C3)=N2)C(CC(=O)N(CC2=CC=C3OCOC3=C2)[Si](C)(C)C)C1	4281.5	Standard non polar	33892256
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester,1TMS,isomer #1	COC(=O)N1CCN(C2=CC=NC(N3C=CN=C3)=N2)C(CC(=O)N(CC2=CC=C3OCOC3=C2)[Si](C)(C)C)C1	6144.3	Standard polar	33892256
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester,1TBDMS,isomer #1	COC(=O)N1CCN(C2=CC=NC(N3C=CN=C3)=N2)C(CC(=O)N(CC2=CC=C3OCOC3=C2)[Si](C)(C)C(C)(C)C)C1	4393.6	Semi standard non polar	33892256
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester,1TBDMS,isomer #1	COC(=O)N1CCN(C2=CC=NC(N3C=CN=C3)=N2)C(CC(=O)N(CC2=CC=C3OCOC3=C2)[Si](C)(C)C(C)(C)C)C1	4474.8	Standard non polar	33892256
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester,1TBDMS,isomer #1	COC(=O)N1CCN(C2=CC=NC(N3C=CN=C3)=N2)C(CC(=O)N(CC2=CC=C3OCOC3=C2)[Si](C)(C)C(C)(C)C)C1	6123.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2946200000-e1895bcbf453c9b09ac5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester 10V, Negative-QTOF	splash10-004j-0000900000-7bc3d5fa5f64f2aa0d88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester 20V, Negative-QTOF	splash10-01t9-0141900000-1ab01e2f7b2e295e3c77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester 40V, Negative-QTOF	splash10-00kf-3092100000-a135df33e8c89dbdef4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester 10V, Positive-QTOF	splash10-001i-0000900000-33baf7f793b6aa890f5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester 20V, Positive-QTOF	splash10-001j-0201900000-8dc94ead6cda33668042	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester 40V, Positive-QTOF	splash10-000i-5922200000-f7ef105398d92f2251b4	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

8565811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester (HMDB0249963)

MOL for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

3D MOL for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

3D SDF for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

3D-SDF for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

PDB for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

3D PDB for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

SMILES for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

INCHI for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

Structure for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

3D Structure for HMDB0249963 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra