CAS 120014-30-4

Chemistry

Chemistry

Also known as: 120014-30-4, Desbenzyl donepezil, 5,6-dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one, 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one, 1h-inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)-, 5,6-dimethoxy-2-piperidin-4-ylmethyl-indan-1-one

Molecular Formula

C₁₇H₂₃NO₃

Molecular Weight

289.4 g/mol

InChI Key

PGBZORAISITZTF-UHFFFAOYSA-N

FDA UNII

D84X9FAD1Y

1 2D Structure

CAS 120014-30-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one

2.1.2 InChI

InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3

2.1.3 InChI Key

PGBZORAISITZTF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C(=C1)CC(C2=O)CC3CCNCC3)OC

2.2 Other Identifiers

2.2.1 UNII

D84X9FAD1Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 120014-30-4

2. Desbenzyl Donepezil

3. 5,6-dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one

4. 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one

5. 1h-inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)-

6. 5,6-dimethoxy-2-piperidin-4-ylmethyl-indan-1-one

7. 5,6-dimethoxy-2-(piperidin-4-yl)methylindan-1-one

8. Donepezil Metabolite M4

9. D84x9fad1y

10. Chembl339630

11. 5,6-dimethoxy-2-((4-piperidyl)methyl)indan-1-one

12. 5,6-dimethoxy-2-(piperidin-4-ylmethyl)indan-1-one

13. 4-((5,6-dimethoxy-1-oxoindan-2-yl)methyl)piperidine

14. 5,6-dimethoxy-2-((4-piperidinyl)methyl)-1-indanone

15. Chembl554887

16. Unii-d84x9fad1y

17. Acetoxytributyl-tin

18. 5,6-dimethoxy-2-(piperidin-4-yl)methylindan-1-one Hydrochloride

19. Acetoxytributyl-stannane

20. Donepezil (m4)

21. (acetyloxy)tributyl-stannane

22. Neu5ac-gal-beta1->1'cer

23. Schembl1114944

24. Dtxsid80923182

25. Chebi:174058

26. Donepezil (metabolite M4)

27. Donepezil Hydrochloride Impurity, Desbenzyl Donepezil- [usp]

28. Vea01430

29. N-acetylneuraminyl-galactosylceramide

30. Bdbm50029949

31. Mfcd08460096

32. Akos015919479

33. Neu5ac-alpha2->3gal-beta1->1'cer

34. Ac-8252

35. Sb44042

36. As-35345

37. Ft-0648863

38. (acetyloxy)(tributyl)stannane (acd/name 4.0)

39. 014i304

40. 5,6-dimethoxy-2-(4-piperidinylmethyl)-1-indanone

41. J-004242

42. 2-[(4-piperidinyl)methyl]-5,6-dimethoxyindan-1-one

43. 4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine

44. 5,6-dimethoxy-2-(piperidin-4-yl-methyl)indan-1-one

45. Q27276238

46. Alpha-neu5ac-(2right3)-beta-d-gal-(1leftright1')-cer

47. Donepezil Hydrochloride Impurity A [ep Impurity]

48. Alpha-neup5ac-(2right3)-beta-d-galp-(1leftright1')-cer

49. 5,6-dimethoxy-2-(piperidin-4-yl)methylene-indan-1-one, Aldrichcpr

50. 5,6-dimethoxy-2-piperidin-4-ylmethyl-indan-1-one; Hydrochloride

51. N-acetyl-alpha-neuraminosyl-(2right3)-beta-d-galactosylceramides

52. 1h-inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)

53. 5,6-dimethoxy-2-[(piperidin-4-yl)methyl]-2,3-dihydro-1h-inden-1-one

54. (2s,3r,4e)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-d-glycero-alpha-d-galacto-non-2-ulopyranonosyl-(2right3)-beta-d-galactopyranoside

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₃NO₃
Molecular Weight	289.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	289.16779360 g/mol
Monoisotopic Mass	289.16779360 g/mol
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	367
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one is a known human metabolite of donepezil.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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