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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 151937-76-7, Penehyclidine hydrochloride, Penehyclidine hcl (mixture of isomers), Penehyclidine (hydrochloride), 0p1e1uf04i, 2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-cyclopentyl-1-phenylethanol;hydrochloride

Molecular Formula

C₂₀H₃₀ClNO₂

Molecular Weight

351.9 g/mol

InChI Key

DDTVVMRZNVIVQM-UHFFFAOYSA-N

FDA UNII

0P1E1UF04I

1 2D Structure

Penehyclidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-cyclopentyl-1-phenylethanol;hydrochloride

2.1.2 InChI

InChI=1S/C20H29NO2.ClH/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21;/h1-3,6-7,16,18-19,22H,4-5,8-15H2;1H

2.1.3 InChI Key

DDTVVMRZNVIVQM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(C1)C(COC2CN3CCC2CC3)(C4=CC=CC=C4)O.Cl

2.2 Other Identifiers

2.2.1 UNII

0P1E1UF04I

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (rs')-isomer Of 3-(2'-phenyl-2'-cyclopentyl-2'-hydroxyethoxy)quinuclidine

2. (sr') Isomer Of 3-(2'-phenyl-2'-cyclopentyl-2'-hydroxyethoxy)quinuclidine

3. (ss') Isomer Of 3-(2'-phenyl-2'-cyclopentyl-2'-hydroxyethoxy)quinuclidine

4. 3-(2'-phenyl-2'-cyclopentyl-2'-hydroxyethoxy)quinuclidine

5. 3-pcheq

2.3.2 Depositor-Supplied Synonyms

1. 151937-76-7

2. Penehyclidine Hydrochloride

3. Penehyclidine Hcl (mixture Of Isomers)

4. Penehyclidine (hydrochloride)

5. 0p1e1uf04i

6. 2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-cyclopentyl-1-phenylethanol;hydrochloride

7. 1-cyclopentyl-1-phenyl-2-(quinuclidin-3-yloxy)ethanol Hydrochloride

8. Pche

9. Starbld0001629

10. Unii-0p1e1uf04i

11. Dtxsid90934385

12. Bcp13685

13. Hy-137976

14. Penehyclidine Hydrochloride [who-dd]

15. Cs-0143447

16. Penequine Hydrochloride;penehyclidine Hydrochloride

17. 1-cyclopentyl-1-phenyl-2-(quinuclidin-3-yloxy)ethan-1-ol Hydrochloride

18. Benzenemethanol,a-((1-azabicyclo(2.2.2)oct-3-yloxy)methyl)-a-cyclopentyl-,hcl

19. 2-[(1-azabicyclo[2.2.2]octan-3-yl)oxy]-1-cyclopentyl-1-phenylethan-1-ol--hydrogen Chloride (1/1)

20. Benzenemethanol, .alpha.-((1-azabicyclo(2.2.2)oct-3-yloxy)methyl)-.alpha.-cyclopentyl-, Hydrochloride

21. Benzenemethanol, .alpha.-((1-azabicyclo(2.2.2)oct-3-yloxy)methyl)-.alpha.-cyclopentyl-, Hydrochloride (1:1)

22. Benzenemethanol, Alpha-((1-azabicyclo(2.2.2)oct-3-yloxy)methyl)-alpha-cyclopentyl-, Hydrochloride

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₀ClNO₂
Molecular Weight	351.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	351.1965069 g/mol
Monoisotopic Mass	351.1965069 g/mol
Topological Polar Surface Area	32.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	381
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2