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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 57726-65-5, Sc-27166, Sc 27166, 39er7n857v, 2-(3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,3-diphenylpropyl)-2-azabicyclo(2.2.2)octane, 2-azabicyclo(2.2.2)octane, 2-(3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,3-diphenylpropyl)-

Molecular Formula

C₂₅H₂₉N₃O

Molecular Weight

387.5 g/mol

InChI Key

CVOCKGAVXLCEGM-UHFFFAOYSA-N

FDA UNII

39ER7N857V

1 2D Structure

Nufenoxole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-(2-azabicyclo[2.2.2]octan-2-yl)-1,1-diphenylpropyl]-5-methyl-1,3,4-oxadiazole

2.1.2 InChI

InChI=1S/C25H29N3O/c1-19-26-27-24(29-19)25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)16-17-28-18-20-12-14-23(28)15-13-20/h2-11,20,23H,12-18H2,1H3

2.1.3 InChI Key

CVOCKGAVXLCEGM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NN=C(O1)C(CCN2CC3CCC2CC3)(C4=CC=CC=C4)C5=CC=CC=C5

2.2 Other Identifiers

2.2.1 UNII

39ER7N857V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Sc-27166

2.3.2 Depositor-Supplied Synonyms

1. 57726-65-5

2. Sc-27166

3. Sc 27166

4. 39er7n857v

5. 2-(3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,3-diphenylpropyl)-2-azabicyclo(2.2.2)octane

6. 2-azabicyclo(2.2.2)octane, 2-(3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,3-diphenylpropyl)-

7. Nufenoxolum

8. Nufenoxol

9. Searle 27166

10. Nufenoxol [inn-spanish]

11. Nufenoxolum [inn-latin]

12. 2-(3-(2-azabicyclo[2.2.2]octan-2-yl)-1,1-diphenylpropyl)-5-methyl-1,3,4-oxadiazole

13. Brn 0939075

14. Nufenoxole [usan:inn:ban]

15. Unii-39er7n857v

16. 2-[3-(2-azabicyclo[2.2.2]octan-2-yl)-1,1-diphenylpropyl]-5-methyl-1,3,4-oxadiazole

17. Nufenoxole [inn]

18. Nufenoxole (usan/inn)

19. Nufenoxole [usan]

20. 2-(3,3-diphenyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)propyl)-2-azabicyclo(2.2.2)octane

21. Schembl121031

22. Chembl3989894

23. Dtxsid80206427

24. Zinc4217195

25. D05211

26. Q27256892

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₉N₃O
Molecular Weight	387.5 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	387.231062557 g/mol
Monoisotopic Mass	387.231062557 g/mol
Topological Polar Surface Area	42.2 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	502
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1