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Also known as: 74936-72-4, 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-methyl ester, 5du0e310oi, Mfcd00475478, 1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
Molecular Formula
C16H16N2O6
Molecular Weight
332.31  g/mol
InChI Key
JPXPPUOCSLMCHK-UHFFFAOYSA-N
FDA UNII
5DU0E310OI

CAS 74936-72-4
1 2D Structure

CAS 74936-72-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
2.1.2 InChI
InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
2.1.3 InChI Key
JPXPPUOCSLMCHK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
2.2 Other Identifiers
2.2.1 UNII
5DU0E310OI
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1,4-dihydro-2,6-dimethyl-4--(3-nitrophenyl)pyridine-3-carboxylic Acid-5-carboxylic Methyl Ester

2. Carboxy-nifedipine

2.3.2 Depositor-Supplied Synonyms

1. 74936-72-4

2. 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic Acid

3. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-methyl Ester

4. 5du0e310oi

5. Mfcd00475478

6. 1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic Acid

7. C16h16n2o6

8. 2,6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic Acid

9. Carboxy-nifedipine

10. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic Acid Methyl Ester

11. 5-methoxycarbonyl-2,6-dimethyl-4(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic Acid

12. 5-methoxycarbonyl-2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3-carboxylic Acid

13. Methyl Hydrogen 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

14. Unii-5du0e310oi

15. Einecs 278-034-2

16. Ec 278-034-2

17. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Monomethyl Ester

18. Oprea1_121164

19. Oprea1_604243

20. Schembl336400

21. Dtxsid10996440

22. Act03361

23. Amy19235

24. Bcp22781

25. Bcp33859

26. Bcp33874

27. Stk386437

28. Akos000652903

29. Akos016302807

30. Ac-1399

31. Cs-w011947

32. Dl-0029

33. Sb21126

34. 5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylicacid

35. 1,4-dihydro-2,6-dimethyl-4--(3-nitrophenyl)pyridine-3-carboxylic Acid-5-carboxylic Methyl Ester

36. Sy106039

37. Eu-0035138

38. Ft-0657419

39. Ft-0666971

40. Ft-0666972

41. M2493

42. D71220

43. A838273

44. W-104403

45. Q27261893

46. Nifedipine Impurity 2 (nicardipine Carboxylic Acid Derivative )

47. (+)-2,6-dimethyl-3-methoxycarbonyl-4-(3-nitrophenyl)-5-carboxy-1,4-dihydropyridine

48. (-)-2,6-dimethyl-3-carbomethoxy-4-(3-nitrophenyl)-5-carboxy-1,4-dihydropyridine

49. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-5-methoxycarbonyl-pyridine-3-carboxylic Acid

50. 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridine-dicarboxylic Acid Monomethyl Ester

51. 1,4-dihydro-2,6-dimethyl-5-methoxycabonyl-4-(3-nitrophenyl)pyridine-3-carboxylic Acid

52. 1,4-dihydro-2,6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl) Pyridine-3-carboxylic Acid

53. 1,4-dihydro-2,6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)pyridine-3-carboxylic Acid

54. 1,4-dihydro-2,6-dimethyl-5-methyoxycarbonyl-4-(3-nitrophenyl)pyridine-3-carboxylic Acid

55. 1,4-dihydro-2.6-dimethyl-4-(m-nitrophenyl)-pyridine-3,5-dicarboxylic Acid 3-methyl Ester

56. 2,6-dimethyl-3-carbomethoxy-4-(3-nitrophenyl)-5-carboxy-1,4-dihydropyridine

57. 2,6-dimethyl-4-(3'-nitrophenyl)-1,4-dihydro Pyridine-3,5-dicarboxylic Acid 5-methyl Ester

58. 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic Acid Monomethyl Ester

59. 3-methoxycarbonyl-2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-5-carboxylic Acid

60. 4-(3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5dicarboxylic Acid 3-methyl Ester

61. 4-(3-nitrophenyl)-2,6-dimethyl-3-methoxycarbonyl-1,4-dihydropyridine-5-carboxylic Acid

62. 5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3-pyridinecarboxylic Acid

63. Dimethyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro Pyridine-3,5-dicarboxalate?

64. Monomethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate

65. (+/-)-1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic Acid

66. (-)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3-pyridine-carboxylic Acid

67. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-methylester

68. 2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic Acid Monomethyl Ester

69. 3,5-pyridinedicarboxylic Acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl Ester

2.4 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 332.31 g/mol
Molecular Formula C16H16N2O6
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area121
Heavy Atom Count24
Formal Charge0
Complexity631
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is a known human metabolite of Pranidipine and barnidipine.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560


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