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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: Barnidipine hcl, 104757-53-1, Mepirodipine hydrochloride, Barnidipine hydrochloride [jan], Barnidipine (hydrochloride), 7lz6r3aem1

Molecular Formula

C₂₇H₃₀ClN₃O₆

Molecular Weight

528.0 g/mol

InChI Key

XEMPUKIZUCIZEY-YSCHMLPRSA-N

FDA UNII

7LZ6R3AEM1

1 2D Structure

Barnidipine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3;1H/t22-,25-;/m0./s1

2.1.3 InChI Key

XEMPUKIZUCIZEY-YSCHMLPRSA-N

2.1.4 Canonical SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC2CCN(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]2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl

2.2 Other Identifiers

2.2.1 UNII

7LZ6R3AEM1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-benzyl-3-pyrrolidinyl Methyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

2. Barnidipine

3. Cyress

4. Libradin

5. Mepirodipine

6. Mepirodipine Hydrobromide, (s,s)-isomer

7. Mepirodipine Hydrochloride, (r,r)-isomer

8. Mepirodipine Hydrochloride, (r,s)-isomer

9. Mepirodipine Hydrochloride, (s,r)-isomer

10. Mepirodipine Hydrochloride, (s,s)-isomer

11. Mepirodipine Malate, (s,s)-isomer

12. Mepirodipine Oxalate, (r,s)-isomer

13. Mepirodipine Oxalate, (s,s)-isomer

14. Mepirodipine, (r,r)-isomer

15. Mepirodipine, (r,s)-isomer

16. Mepirodipine, (s,r)-isomer

17. Ym 09730

18. Ym-09730

2.3.2 Depositor-Supplied Synonyms

1. Barnidipine Hcl

2. 104757-53-1

3. Mepirodipine Hydrochloride

4. Barnidipine Hydrochloride [jan]

5. Barnidipine (hydrochloride)

6. 7lz6r3aem1

7. Chembl2093893

8. 104757-53-1 (hcl)

9. Barnidipine Hydrochloride (jan)

10. (s)-3-((s)-1-benzylpyrrolidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Hydrochloride

11. 3-((s)-1-benzylpyrrolidin-3-yl) 5-methyl (s)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Hydrochloride

12. Unii-7lz6r3aem1

13. Cyress

14. Hypoca

15. Ym730

16. Hypoca (tn)

17. Ym-09730-5

18. Barnidipinehydrochloride

19. Ly198561

20. Ym09730-5

21. Ncgc00181772-01

22. Ym 09730-5

23. Dsstox_cid_28580

24. Dsstox_rid_82851

25. Dsstox_gsid_48654

26. Schembl347963

27. Chembl2356712

28. Dtxsid8048654

29. Chebi:31253

30. Bcp12810

31. Tox21_113010

32. Bdbm50226128

33. Eu-730

34. Mfcd00915772

35. Ym-730

36. Barnidipine Hydrochloride [mi]

37. Barnidipine Hydrochloride [mart.]

38. (s-(r*,r*))-methyl 1-(phenylmethyl)-3-pyrrolidinyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate

39. Barnidipine Hydrochloride [who-dd]

40. Hy-107322

41. Ly-198561

42. Cas-104757-53-1

43. Cs-0028139

44. D01104

45. 757b531

46. J-001245

47. Q27268545

48. (+)-(3's,4s)-1-benzyl-3-pyrrolidinyl Methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate Hydrochloride

49. 3,5-pyridinedicarboxylic Acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, Methyl 1-(phenylmethyl)-3-pyrrolidinyl Ester, Hydrochloride, (s-(r*,r*))-

50. 3,5-pyridinedicarboxylic Acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, Methyl 1-(phenylmethyl)-3-pyrrolidinyl Ester, Monohydrochloride, (s-(r*,r*))-

51. 5-o-[(3s)-1-benzylpyrrolidin-3-yl] 3-o-methyl (4s)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₀ClN₃O₆
Molecular Weight	528.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	527.1823134 g/mol
Monoisotopic Mass	527.1823134 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	917
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Calcium Channel Blockers

A class of drugs that act by selective inhibition of calcium influx through cellular membranes. (See all compounds classified as Calcium Channel Blockers.)

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