NP-MRD: Showing NP-Card for 3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid (NP0230668)

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Record Information

Version

2.0

Created at

2022-09-06 11:11:42 UTC

Updated at

2022-09-06 11:11:42 UTC

NP-MRD ID

NP0230668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid

Description

3-[(6-Benzyl-4-oxo-1-phenyl-1,4-dihydropyridine-3-carbonyl)-C-hydroxycarbonimidoyl]-2-methylpropanoic acid belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. 3-[(6-Benzyl-4-oxo-1-phenyl-1,4-dihydropyridine-3-carbonyl)-C-hydroxycarbonimidoyl]-2-methylpropanoic acid is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517302D          

 31 33  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    6.7578   -1.3219   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -0.2428   -1.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7654   -0.2674   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -0.0217   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    0.1656    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    0.0008    0.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    0.2299    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.4183    2.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.2382    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -0.6299    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -0.6554    0.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -1.5841   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -2.6578    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -3.5159   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -3.3335   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.2355   -2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -1.3611   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    0.1620    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    0.1914    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    1.1823    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    0.7456   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809    1.6981   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788    3.0197   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    3.4554    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.5231    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.0540    2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.0940    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    1.9017    3.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    1.0931   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    1.1785    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    2.2234   -1.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234   -2.0401   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263   -1.8829   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192   -0.8495    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -0.4459   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    0.5276   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -1.2681   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -0.1557   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -1.3118    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -2.8531    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -4.3638    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -4.0158   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -2.0581   -3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -0.4994   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -0.8267    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.4632    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.2847   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548    1.3234   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562    3.6964   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970    4.5051    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098    2.8564    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    1.7279    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    3.0077   -1.7063 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  2  0
 26 27  1  0
 27 28  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 29  1  0
 29 31  1  0
 29 30  2  0
 27  9  1  0
 17 12  1  0
 25 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  3 37  1  0
  6 38  1  0
 10 39  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 31 53  1  0
M  END


  Mrv1533004171517302D          

 31 33  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(=O)NC(=O)C1=CN(C(CC2=CC=CC=C2)=CC1=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N2O5/c1-16(24(30)31)12-22(28)25-23(29)20-15-26(18-10-6-3-7-11-18)19(14-21(20)27)13-17-8-4-2-5-9-17/h2-11,14-16H,12-13H2,1H3,(H,30,31)(H,25,28,29)

> <INCHI_KEY>
NTTJVIQCCNYXRP-UHFFFAOYSA-N

> <FORMULA>
C24H22N2O5

> <MOLECULAR_WEIGHT>
418.449

> <EXACT_MASS>
418.152871816

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.58891102682452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(6-benzyl-4-oxo-1-phenyl-1,4-dihydropyridin-3-yl)formamido]-2-methyl-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.9406633763561967

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.634033920501544

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.030693020246959

> <JCHEM_PKA_STRONGEST_BASIC>
2.978973369186862

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
116.77790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-benzyl-4-oxo-1-phenylpyridin-3-yl)formamido]-2-methyl-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   11   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29    2   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
3-[(6-Benzyl-4-oxo-1-phenyl-1,4-dihydropyridine-3-carbonyl)-C-hydroxycarbonimidoyl]-2-methylpropanoate	Generator

Chemical Formula

C₂₄H₂₂N₂O₅

Average Mass

418.4490 Da

Monoisotopic Mass

418.15287 Da

IUPAC Name

4-[(6-benzyl-4-oxo-1-phenyl-1,4-dihydropyridin-3-yl)formamido]-2-methyl-4-oxobutanoic acid

Traditional Name

4-[(6-benzyl-4-oxo-1-phenylpyridin-3-yl)formamido]-2-methyl-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(=O)NC(=O)C1=CN(C(CC2=CC=CC=C2)=CC1=O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C24H22N2O5/c1-16(24(30)31)12-22(28)25-23(29)20-15-26(18-10-6-3-7-11-18)19(14-21(20)27)13-17-8-4-2-5-9-17/h2-11,14-16H,12-13H2,1H3,(H,30,31)(H,25,28,29)

InChI Key

NTTJVIQCCNYXRP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Nicotinamides

Alternative Parents

Substituents

Nicotinamide
Dihydropyridine
Monocyclic benzene moiety
Hydropyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Propargyl-type 1,3-dipolar organic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.81	ALOGPS
logP	2.94	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	2.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.78 m³·mol⁻¹	ChemAxon
Polarizability	42.59 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	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74429666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid (NP0230668)

MOL for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)

3D MOL for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)

3D SDF for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)

3D-SDF for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)

PDB for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)

3D PDB for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)

SMILES for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)

INCHI for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)

Structure for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)

3D Structure for NP0230668 (3-[(6-benzyl-4-oxo-1-phenylpyridine-3-carbonyl)-c-hydroxycarbonimidoyl]-2-methylpropanoic acid)