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Pinaverium Bromide

Pinaverium Bromide

Synopsis, Chemistry

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Also known as: 53251-94-8, Dicetel, Pinaverium bromide [inn], Lat-1717, Pinaverium bromide (inn), Morpholinium, 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, bromide (1:1)

Molecular Formula

C₂₆H₄₁Br₂NO₄

Molecular Weight

591.4 g/mol

InChI Key

IKGXLCMLVINENI-UHFFFAOYSA-M

Pinaverium Bromide is an orally available bromide salt form of pinaverium, a calcium channel blocker (CCB) with antispasmodic activity. Upon oral administration, pinaverium blocks the voltage-dependent calcium channels and inhibits calcium ion influx into the smooth muscle cells located in the gastrointestinal (GI) tract. This prevents smooth muscle contraction and relaxes the GI tract. In addition, pinaverium may both reduce bowel uptake of and facilitate the function of locally active, co-administered drugs.

1 2D Structure

Pinaverium Bromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium;bromide

2.1.2 InChI

InChI=1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1

2.1.3 InChI Key

IKGXLCMLVINENI-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-(6-bromoveratryl)-4-(2-(2-(6,6-dimethyl-2-norpinyl)ethoxy)ethyl)morpholinium Bromide

2. Dicetel

3. Eldicet

4. Pinaverium

2.2.2 Depositor-Supplied Synonyms

1. 53251-94-8

2. Dicetel

3. Pinaverium Bromide [inn]

4. Lat-1717

5. Pinaverium Bromide (inn)

6. Morpholinium, 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, Bromide (1:1)

7. Pinaverii Bromidum

8. 4-(2-bromo-4,5-dimethoxybenzyl)-4-(2-(2-(6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethoxy)ethyl)morpholin-4-ium Bromide

9. Bromuro De Pinaverio

10. Bromure De Pinaverium

11. Lat 1717

12. Pinaverii Bromidum [inn-latin]

13. Bromure De Pinaverium [inn-french]

14. Bromuro De Pinaverio [inn-spanish]

15. 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium;bromide

16. 4-(6-bromoveratryl)-4-(2-(2-(6,6-dimethyl-2-norpinyl)ethoxy)ethyl)morpholinium Bromide

17. Ncgc00181763-01

18. Einecs 258-450-0

19. 7scf54h12j

20. Unii-7scf54h12j

21. Pinaveriumbromide-d4

22. Dsstox_cid_28540

23. Dsstox_rid_82812

24. Dsstox_gsid_48614

25. Schembl25474

26. Morpholinium, 4-(2-bromo-4,5-dimethoxy)benzyl-4-(2-(2-(6,6-dimethyl-2-norpinyl)ethoxy)ethyl)-, Bromide

27. Chembl1909298

28. Dtxsid2048614

29. 4-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1s,5s)-6,6-dimethylnorpinan-2-yl]ethoxy]ethyl]morpholin-4-ium Bromide

30. Bcp21168

31. Tox21_112949

32. Mfcd01713435

33. Akos015918115

34. Gs-6842

35. 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]-hept-2-yl)ethoxy]ethyl]morpholinium Bromide

36. Cas-53251-94-8

37. Hy-111613

38. Cs-0088569

39. Ft-0673906

40. P2753

41. D07094

42. Lat 1717; Lat-1717; Lat1717

43. A870784

44. Q27268790

45. 4-(2-bromo-4,5-dimethoxybenzyl)-4-{2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl}morpholin-4-ium Bromide

46. 4-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-(6,6-dimethylnorpinan-2-yl)ethoxy]ethyl]-1-oxa-4-azoniacyclohexane Bromide

47. 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium Bromide

48. Morpholinium,4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, Bromide

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₁Br₂NO₄
Molecular Weight	591.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	591.13818 g/mol
Monoisotopic Mass	589.14023 g/mol
Topological Polar Surface Area	36.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	596
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
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.)

Parasympatholytics

Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS. (See all compounds classified as Parasympatholytics.)