DSSTox_CID_28976

Synopsis, Chemistry

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Also known as: 91599-74-5, Benidipine hcl, Kw-3049, Benidipine (hydrochloride), Rac benidipine hydrochloride, Benidipine hydrochloride [jan]

Molecular Formula

C₂₈H₃₂ClN₃O₆

Molecular Weight

542.0 g/mol

InChI Key

KILKDKRQBYMKQX-MIPPOABVSA-N

FDA UNII

0A6746FWDL

1 2D Structure

DSSTox_CID_28976

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1

2.1.3 InChI Key

KILKDKRQBYMKQX-MIPPOABVSA-N

2.1.4 Canonical SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl

2.1.5 Isomeric SMILES

CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl

2.2 Other Identifiers

2.2.1 UNII

0A6746FWDL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,4 Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Methyl 1-(phenylmethyl)-3-piperidinyl Ester Hcl

2. Kw 3049

3. Kw-3049

2.3.2 Depositor-Supplied Synonyms

1. 91599-74-5

2. Benidipine Hcl

3. Kw-3049

4. Benidipine (hydrochloride)

5. Rac Benidipine Hydrochloride

6. Benidipine Hydrochloride [jan]

7. Coniel

8. 0a6746fwdl

9. Kw 3049

10. 129262-07-3

11. 91599-74-5 (hcl)

12. 3-((r)-1-benzylpiperidin-3-yl) 5-methyl (r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Hydrochloride

13. (+-)-benidipine Hydrochloride

14. 5-o-[(3r)-1-benzylpiperidin-3-yl] 3-o-methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

15. Ncgc00185768-01

16. Unii-0a6746fwdl

17. Benidipine (+-)-alpha-form Hydrochloride

18. Coniel R

19. Benidipine (+-)-alpha-form Hcl

20. Coniel (tn)

21. Dsstox_cid_28976

22. Dsstox_rid_83241

23. Dsstox_gsid_49050

24. Mls001401418

25. Schembl349506

26. Chembl2359165

27. Chembl3190257

28. Dtxsid2049050

29. Benidipine Hydrochloride (jp17)

30. Bcpp000347

31. (r)-3-((r)-1-benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Hydrochloride

32. Hy-b1448

33. Tox21_113598

34. Benidipine Hydrochloride [mi]

35. Mfcd00906929

36. S2017

37. Akos015895638

38. Bcp9000391

39. Ccg-100952

40. Ccg-221233

41. Cs-5152

42. Nc00202

43. Benidipine Hydrochloride [mart.]

44. ( Inverted Exclamation Marka)-benidipine

45. Benidipine Hydrochloride [who-dd]

46. (3r)-1-benzyl-3-piperidinyl Methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate Hydrochloride (1:1)

47. 3,5-pyridinedicarboxylic Acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, Methyl (3r)-1-(phenylmethyl)-3-piperidinyl Ester, Monohydrochloride, (4r)-rel-

48. 3,5-pyridinedicarboxylic Acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, Methyl 1-(phenylmethyl)-3-piperidinyl Ester, Monohydrochloride, (r*,r*)-(+-)-

49. 5-o-[(3r)-1-benzylpiperidin-3-yl] 3-o-methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate,hydrochloride

50. As-14293

51. Smr000469192

52. Bcp0726000287

53. Benidipine Hydrochloride, >=98% (hplc)

54. Cas-91599-74-5

55. Sw197582-2

56. C77131

57. D02045

58. 599b745

59. 6-methyl-2-methylsulfanyl-pyridine-3-carbonitrile

60. A843993

61. Q27236529

62. (+/-)-(r)-3-[(r)-1-benzyl-3-piperidyl] Methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate Hydrochloride

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₂ClN₃O₆
Molecular Weight	542.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	541.1979634 g/mol
Monoisotopic Mass	541.1979634 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	933
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2