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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:12:17 UTC

Update Date

2021-09-26 23:01:33 UTC

HMDB ID

HMDB0250222

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester

Description

CI 980 belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Based on a literature review very few articles have been published on CI 980. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl 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

HMDB0250222
     RDKit          3D
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-...
 43 45  0  0  0  0  0  0  0  0999 V2000
    6.9385   -1.4102   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -1.4198    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -0.4416    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    0.9133    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    1.2764    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    1.8550   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    1.3808    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    2.2643   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    1.7924   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    0.4485    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.4109    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -1.8332    0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    0.0790    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.0271    0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.7901   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    0.1403    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -1.2253    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -1.8739    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -1.1217    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886   -1.8386    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    0.2380    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496    0.8711   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    2.2244   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    2.6700   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5895   -1.2965    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    2.8540   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3218   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -2.3560   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.3329    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -1.8015    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -2.9484    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0590   -2.8407    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8422   -1.1980    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6050   -1.9785   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155    0.7903   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    1.9291   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.6607   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    2.6765    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    3.6972   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END


  Mrv1652309112109122D          

 24 26  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 20 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250222

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)NC1=NC(N)=C2N=C(CNC2=C1)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-3-24-17(23)22-14-8-12-15(16(18)21-14)20-13(9-19-12)11-6-4-10(2)5-7-11/h4-8,19H,3,9H2,1-2H3,(H3,18,21,22,23)

> <INCHI_KEY>
LOSVFNDAEKTRMV-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.372

> <EXACT_MASS>
325.153874872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.999238740651734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-[5-amino-3-(4-methylphenyl)-1H,2H-pyrido[3,4-b]pyrazin-7-yl]carbamate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.7363065790000003

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.997132732174617

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37958726899717

> <JCHEM_PKA_STRONGEST_BASIC>
8.03699929535129

> <JCHEM_POLAR_SURFACE_AREA>
101.63

> <JCHEM_REFRACTIVITY>
98.288

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-[5-amino-3-(4-methylphenyl)-1H,2H-pyrido[3,4-b]pyrazin-7-yl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250222
     RDKit          3D
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-...
 43 45  0  0  0  0  0  0  0  0999 V2000
    6.9385   -1.4102   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -1.4198    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -0.4416    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    0.9133    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    1.2764    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    1.8550   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    1.3808    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    2.2643   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    1.7924   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    0.4485    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.4109    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -1.8332    0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    0.0790    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.0271    0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.7901   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    0.1403    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -1.2253    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -1.8739    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -1.1217    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886   -1.8386    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    0.2380    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496    0.8711   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    2.2244   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    2.6700   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103   -2.3266   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702   -0.5677   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019   -1.2740   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122   -2.4044    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -1.2965    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    2.8540   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3218   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -2.3560   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.3329    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -1.8015    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -2.9484    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0590   -2.8407    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8422   -1.1980    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6050   -1.9785   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155    0.7903   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    1.9291   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.6607   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    2.6765    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    3.6972   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 13  7  1  0
 22 16  1  0
 24  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  8 31  1  0
 12 32  1  0
 12 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  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      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001  -8.470   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   10                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24    9                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0250222
HETATM    1  C1  UNL     1       6.939  -1.410  -0.887  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.049  -1.420   0.319  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.033  -0.442   0.210  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.298   0.913   0.082  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.501   1.276   0.063  1.00  0.00           O  
HETATM    6  N1  UNL     1       4.238   1.855  -0.023  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.889   1.381   0.006  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.834   2.264  -0.094  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.522   1.792  -0.065  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.297   0.449   0.062  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.363  -0.411   0.160  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.159  -1.833   0.295  1.00  0.00           N  
HETATM   13  N3  UNL     1       2.604   0.079   0.128  1.00  0.00           N  
HETATM   14  N4  UNL     1      -1.046   0.027   0.086  1.00  0.00           N  
HETATM   15  C9  UNL     1      -2.068   0.790  -0.002  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.398   0.140   0.044  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.510  -1.225   0.175  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.728  -1.874   0.222  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.868  -1.122   0.134  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.189  -1.839   0.187  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.785   0.238   0.003  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.550   0.871  -0.042  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.922   2.224  -0.139  1.00  0.00           C  
HETATM   24  N5  UNL     1      -0.580   2.670  -0.165  1.00  0.00           N  
HETATM   25  H1  UNL     1       7.510  -2.327  -1.028  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.670  -0.568  -0.789  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.302  -1.274  -1.786  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.512  -2.404   0.404  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.589  -1.296   1.274  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.473   2.854  -0.117  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.000   3.322  -0.194  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.764  -2.356  -0.494  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.406  -2.333   1.175  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.576  -1.802   0.243  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.712  -2.948   0.327  1.00  0.00           H  
HETATM   36  H12 UNL     1      -7.059  -2.841   0.635  1.00  0.00           H  
HETATM   37  H13 UNL     1      -7.842  -1.198   0.838  1.00  0.00           H  
HETATM   38  H14 UNL     1      -7.605  -1.978  -0.822  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.716   0.790  -0.063  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.537   1.929  -0.145  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.549   2.661  -0.960  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.398   2.676   0.796  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.315   3.697  -0.261  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   30
CONECT    7    8    8   13
CONECT    8    9   31
CONECT    9   10   10   24
CONECT   10   11   14
CONECT   11   12   13   13
CONECT   12   32   33
CONECT   14   15   15
CONECT   15   16   23
CONECT   16   17   17   22
CONECT   17   18   34
CONECT   18   19   19   35
CONECT   19   20   21
CONECT   20   36   37   38
CONECT   21   22   22   39
CONECT   22   40
CONECT   23   24   41   42
CONECT   24   43
END

HMDB0250222
     RDKit          3D
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-...
 43 45  0  0  0  0  0  0  0  0999 V2000
    6.9385   -1.4102   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -1.4198    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -0.4416    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    0.9133    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    1.2764    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    1.8550   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    1.3808    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    2.2643   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    1.7924   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    0.4485    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.4109    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -1.8332    0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    0.0790    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.0271    0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.7901   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    0.1403    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -1.2253    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -1.8739    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -1.1217    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1886   -1.8386    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    0.2380    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496    0.8711   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    2.2244   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    2.6700   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103   -2.3266   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702   -0.5677   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019   -1.2740   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122   -2.4044    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -1.2965    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    2.8540   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3218   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -2.3560   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.3329    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -1.8015    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -2.9484    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0590   -2.8407    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8422   -1.1980    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6050   -1.9785   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155    0.7903   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    1.9291   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.6607   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    2.6765    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    3.6972   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 13  7  1  0
 22 16  1  0
 24  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  8 31  1  0
 12 32  1  0
 12 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Canertinib dihydrochloride	MeSH
Carbamate, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester	Generator

Chemical Formula

C₁₇H₁₉N₅O₂

Average Molecular Weight

325.372

Monoisotopic Molecular Weight

325.153874872

IUPAC Name

ethyl N-[5-amino-3-(4-methylphenyl)-1H,2H-pyrido[3,4-b]pyrazin-7-yl]carbamate

Traditional Name

ethyl N-[5-amino-3-(4-methylphenyl)-1H,2H-pyrido[3,4-b]pyrazin-7-yl]carbamate

CAS Registry Number

Not Available

SMILES

CCOC(=O)NC1=NC(N)=C2N=C(CNC2=C1)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C17H19N5O2/c1-3-24-17(23)22-14-8-12-15(16(18)21-14)20-13(9-19-12)11-6-4-10(2)5-7-11/h4-8,19H,3,9H2,1-2H3,(H3,18,21,22,23)

InChI Key

LOSVFNDAEKTRMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Aminopyridines and derivatives

Direct Parent

Aminopyridines and derivatives

Alternative Parents

Substituents

Aminopyridine
Secondary aliphatic/aromatic amine
Toluene
Monocyclic benzene moiety
Benzenoid
Imidolactam
Carbamic acid ester
Heteroaromatic compound
Ketimine
Carbonic acid derivative
Azacycle
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Imine
Carbonyl group
Organic oxygen 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	2.23	ALOGPS
logP	2.74	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.29 m³·mol⁻¹	ChemAxon
Polarizability	36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.702	30932474
DeepCCS	[M-H]-	180.296	30932474
DeepCCS	[M-2H]-	214.636	30932474
DeepCCS	[M+Na]+	190.111	30932474
AllCCS	[M+H]+	178.2	32859911
AllCCS	[M+H-H2O]+	175.0	32859911
AllCCS	[M+NH4]+	181.1	32859911
AllCCS	[M+Na]+	181.9	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	181.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester	CCOC(=O)NC1=NC(N)=C2N=C(CNC2=C1)C1=CC=C(C)C=C1	4210.6	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester	CCOC(=O)NC1=NC(N)=C2N=C(CNC2=C1)C1=CC=C(C)C=C1	3213.9	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester	CCOC(=O)NC1=NC(N)=C2N=C(CNC2=C1)C1=CC=C(C)C=C1	3282.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TMS,isomer #1	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C)=N1	3254.8	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TMS,isomer #1	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C)=N1	3073.6	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TMS,isomer #1	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C)=N1	5097.1	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N)=N1)[Si](C)(C)C	3093.6	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N)=N1)[Si](C)(C)C	2908.3	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N)=N1)[Si](C)(C)C	5303.0	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N)=N1	3097.1	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N)=N1	2997.4	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N)=N1	5076.3	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C)=N1)[Si](C)(C)C	3128.1	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C)=N1)[Si](C)(C)C	3032.3	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C)=N1)[Si](C)(C)C	4770.7	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #2	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3191.1	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #2	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3178.1	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #2	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4697.3	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N[Si](C)(C)C)=N1	3132.5	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N[Si](C)(C)C)=N1	3098.0	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N[Si](C)(C)C)=N1	4502.8	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #4	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N)=N1)[Si](C)(C)C	2938.5	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #4	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N)=N1)[Si](C)(C)C	2989.1	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TMS,isomer #4	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N)=N1)[Si](C)(C)C	4851.4	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3099.1	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3119.3	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	4337.2	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N[Si](C)(C)C)=N1)[Si](C)(C)C	3030.8	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N[Si](C)(C)C)=N1)[Si](C)(C)C	3052.9	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N[Si](C)(C)C)=N1)[Si](C)(C)C	4237.1	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3110.6	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	3194.0	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	4139.2	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,4TMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3044.1	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,4TMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3113.2	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,4TMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3858.1	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TBDMS,isomer #1	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C(C)(C)C)=N1	3463.7	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TBDMS,isomer #1	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C(C)(C)C)=N1	3290.5	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TBDMS,isomer #1	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C(C)(C)C)=N1	5076.4	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TBDMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N)=N1)[Si](C)(C)C(C)(C)C	3319.8	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TBDMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N)=N1)[Si](C)(C)C(C)(C)C	3145.2	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TBDMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N)=N1)[Si](C)(C)C(C)(C)C	5276.4	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TBDMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N)=N1	3370.7	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TBDMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N)=N1	3175.9	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,1TBDMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N)=N1	5163.3	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3486.9	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3530.5	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4766.0	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #2	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3559.6	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #2	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3617.4	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #2	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4727.4	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N1	3501.9	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N1	3525.3	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N1	4616.8	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #4	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N)=N1)[Si](C)(C)C(C)(C)C	3351.5	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #4	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N)=N1)[Si](C)(C)C(C)(C)C	3424.1	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,2TBDMS,isomer #4	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N)=N1)[Si](C)(C)C(C)(C)C	4904.7	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TBDMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3574.5	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TBDMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3835.5	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TBDMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4420.8	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TBDMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3521.3	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TBDMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3725.8	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TBDMS,isomer #2	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4387.8	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TBDMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3596.5	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TBDMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3817.8	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,3TBDMS,isomer #3	CCOC(=O)NC1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4314.8	Standard polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,4TBDMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3683.1	Semi standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,4TBDMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4000.0	Standard non polar	33892256
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester,4TBDMS,isomer #1	CCOC(=O)N(C1=CC2=C(N=C(C3=CC=C(C)C=C3)CN2[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4117.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-4090000000-385350e4a1e8e77205ba	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl 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 - Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester 10V, Positive-QTOF	splash10-004i-0009000000-4242ea0e5d1e31beaf7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester 20V, Positive-QTOF	splash10-0ugi-0092000000-f51e0f6c396619dd2e86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester 40V, Positive-QTOF	splash10-000i-0391000000-9b773098ff87e6172a2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester 10V, Negative-QTOF	splash10-00fr-0098000000-a0d32d2395ed56180349	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester 20V, Negative-QTOF	splash10-0fbi-0090000000-789692e1eac7b37303db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester 40V, Negative-QTOF	splash10-0uxr-4190000000-1b841159a1676b075f81	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

90955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100669

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 Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester (HMDB0250222)

MOL for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D MOL for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D SDF for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D-SDF for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

PDB for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D PDB for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

SMILES for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

INCHI for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

Structure for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

3D Structure for HMDB0250222 (Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra