NP-MRD: Showing NP-Card for methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate (NP0323711)

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Record Information

Version

2.0

Created at

2022-09-12 03:19:07 UTC

Updated at

2022-09-12 03:19:07 UTC

NP-MRD ID

NP0323711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate

Description

Zolpidem 6-Carboxylic Acid Methyl Ester belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate is found in Aspergillus ochraceus. Based on a literature review very few articles have been published on Zolpidem 6-Carboxylic Acid Methyl Ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205192D          

 26 28  0  0  0  0            999 V2000
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  2  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.2563    4.2130   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393    4.1368    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    2.9534   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    1.9862   -0.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    2.8705    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    3.9354    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    3.8016    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    2.5924    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.1807    0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.8751    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    0.0980    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    0.1110    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -0.5784    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -1.3158    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2506   -2.0739    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -1.3397   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.6389   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.4653   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8683   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -1.8456    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.5162    1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -3.1677    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -3.5575   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -4.1766    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    1.5356   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    1.6749   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5322    3.9608   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5444    5.2386    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6653    3.4555    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    4.8508    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    4.6297    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    0.6891    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -0.5794    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -1.8816    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -1.6911   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960   -3.1605    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.9190   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -0.6701   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -0.7246   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -1.2253   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -4.4383   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -3.7580   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -2.7320   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -4.7670    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -4.8463    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -3.6232    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    0.8405   -0.6327 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 26  2  0
 26 25  1  0
 25  8  1  0
  8  7  1  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6  5  1  0
 17 11  1  0
 18 25  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 47  1  0
  7 31  1  0
  6 30  1  0
 19 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
M  END


  Mrv1652309122205192D          

 26 28  0  0  0  0            999 V2000
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0323711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CN2C(C=C1)=NC(=C2CC(=O)N(C)C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O3/c1-13-5-7-14(8-6-13)19-16(11-18(24)22(2)3)23-12-15(20(25)26-4)9-10-17(23)21-19/h5-10,12H,11H2,1-4H3

> <INCHI_KEY>
PJGUQNRCDQDKRX-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O3

> <MOLECULAR_WEIGHT>
351.406

> <EXACT_MASS>
351.158291548

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07316120861279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate

> <JCHEM_LOGP>
2.507682396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.76268963166439

> <JCHEM_POLAR_SURFACE_AREA>
63.91

> <JCHEM_REFRACTIVITY>
100.56779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.925   3.613   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.940   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.187   6.378   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.204   8.162   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.698   8.483   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.235   9.307   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.590   3.613   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.924   4.383   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   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18   10   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18    8   26                                                  
CONECT   26   25    5                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
Zolpidem 6-carboxylate methyl ester	Generator

Chemical Formula

C₂₀H₂₁N₃O₃

Average Mass

351.4060 Da

Monoisotopic Mass

351.15829 Da

IUPAC Name

methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate

Traditional Name

methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CN2C(C=C1)=NC(=C2CC(=O)N(C)C)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C20H21N3O3/c1-13-5-7-14(8-6-13)19-16(11-18(24)22(2)3)23-12-15(20(25)26-4)9-10-17(23)21-19/h5-10,12H,11H2,1-4H3

InChI Key

PJGUQNRCDQDKRX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus ochraceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

5-phenylimidazole
4-phenylimidazole
Imidazopyridine
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Imidazo[1,2-a]pyridine
Toluene
Benzenoid
Pyridine
N-substituted imidazole
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.51	ChemAxon
pKa (Strongest Basic)	4.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.57 m³·mol⁻¹	ChemAxon
Polarizability	39.07 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17246861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16088234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate (NP0323711)

MOL for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)

3D MOL for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)

3D SDF for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)

3D-SDF for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)

PDB for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)

3D PDB for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)

SMILES for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)

INCHI for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)

Structure for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)

3D Structure for NP0323711 (methyl 3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylate)