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Chemistry

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Also known as: Alginor, 51598-60-8, Cimetropium bromide [inn], 0c7m5we60q, Da-3177, [(1s,2s,4r,5r)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate;bromide

Molecular Formula

C₂₁H₂₈BrNO₄

Molecular Weight

438.4 g/mol

InChI Key

WDURTRGFUGAJHA-HNHWXVNLSA-M

FDA UNII

0C7M5WE60Q

1 2D Structure

Cimetropium Bromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2R,4S,5S)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide

2.1.2 InChI

InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15?,16-,17-,18+,19-,20+,22?;/m1./s1

2.1.3 InChI Key

WDURTRGFUGAJHA-HNHWXVNLSA-M

2.1.4 Canonical SMILES

C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)CC5CC5.[Br-]

2.1.5 Isomeric SMILES

C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)CC5CC5.[Br-]

2.2 Other Identifiers

2.2.1 UNII

0C7M5WE60Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cimetropium

2. Da 3177

3. Da-3177

4. Scopolamine N-(cyclopropylmethyl)bromide

2.3.2 Depositor-Supplied Synonyms

1. Alginor

2. 51598-60-8

3. Cimetropium Bromide [inn]

4. 0c7m5we60q

5. Da-3177

6. [(1s,2s,4r,5r)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate;bromide

7. Cimetropii Bromidum

8. Bromuro De Cimetropio

9. Bromure De Cimetropium

10. Cimetropii Bromidum [latin]

11. Unii-0c7m5we60q

12. Bromure De Cimetropium [french]

13. Bromuro De Cimetropio [spanish]

14. Schembl26842

15. Chembl2105977

16. Cimetropium Bromide [mi]

17. Cimetropium Bromide [jan]

18. Cimetropium Bromide [mart.]

19. Cimetropium Bromide [who-dd]

20. Hy-u00106

21. Cs-7142

22. Da 3177

23. 8-(cyclopropylmethyl)-6beta,7beta-epoxy-3alpha-((s)-tropoyl)-1alphah,5alphah-tropanium Bromid

24. 8-(cyclopropylmethyl)-6beta,7beta-epoxy-3alpha-hydroxy-1alphah,5alphah-tropanium Bromide, (-)-(s)-tropate

25. N-cyclopropylmethylscopolamine Bromide

26. (7(s)-(1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.))-9-(cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-3-oxa-9-azoniatricyclo(3.3.1.0(sup 2,4))nonane Bromide

27. (7(s)-(1alpha,2beta,4beta,5alpha,7beta))-9-(cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-3-oxa-9-azoniatricyclo(3.3.1.0(sup 2,4))nonane Bromide

28. 3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane, 9-(cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, Bromide, (7(s)-(1alpha,2beta,4beta,5alpha,7beta))-

29. 3-oxa-9-azoniatricyclo(3.3.1.02,4)nonane, 9-(cyclopropylmethyl)-7-((2s)-3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, Bromide (1:1), (1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)-

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₈BrNO₄
Molecular Weight	438.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	437.12017 g/mol
Monoisotopic Mass	437.12017 g/mol
Topological Polar Surface Area	59.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	538
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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

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.)

4.2 ATC Code

A - Alimentary tract and metabolism

A03 - Drugs for functional gastrointestinal disorders

A03B - Belladonna and derivatives, plain

A03BB - Belladonna alkaloids, semisynthetic, quaternary ammonium compounds

A03BB05 - Cimetropium bromide

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