CAS 145546-80-1

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Also known as: 120014-07-5, 145546-80-1, 1-benzyl-4-(5,6-dimethoxy-1-oxoindan-2-ylindenemethyl)piperidine, (e)-2-((1-benzylpiperidin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1h-inden-1-one, Donepezil related compound a, (2e)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3h-inden-1-one

Molecular Formula

C₂₄H₂₇NO₃

Molecular Weight

377.5 g/mol

InChI Key

LPMOTUSFDTTWJL-UDWIEESQSA-N

FDA UNII

1D3K90DIY3

1 2D Structure

CAS 145546-80-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one

2.1.2 InChI

InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+

2.1.3 InChI Key

LPMOTUSFDTTWJL-UDWIEESQSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C(=C1)CC(=CC3CCN(CC3)CC4=CC=CC=C4)C2=O)OC

2.1.5 Isomeric SMILES

COC1=C(C=C2C(=C1)C/C(=C\C3CCN(CC3)CC4=CC=CC=C4)/C2=O)OC

2.2 Other Identifiers

2.2.1 UNII

1D3K90DIY3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 120014-07-5

2. 145546-80-1

3. 1-benzyl-4-(5,6-dimethoxy-1-oxoindan-2-ylindenemethyl)piperidine

4. (e)-2-((1-benzylpiperidin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1h-inden-1-one

5. Donepezil Related Compound A

6. (2e)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3h-inden-1-one

7. 1d3k90diy3

8. Chembl168938

9. (2e)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1h-inden-1-one

10. (2e)-dehydrodonepezil

11. (e)-2-((1-benzylpiperidin-4-yl)methylene)-5,6-dimethoxyindan-1-one

12. 1h-inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methylene]-, (2e)-

13. 2-((1-benzylpiperidin-4-yl)methylene)-5,6-dimethoxyindan-1-one, (e)-

14. 2-[1-(1-benzyl-piperidin-4-yl)-meth-(e)-ylidene]-5,6-dimethoxy-indan-1-one

15. (2~{e})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{h}-inden-1-one

16. 1h-inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-((1-(phenylmethyl)-4-piperidinyl)methylene)-, (2e)-

17. (e)-2-[(1-benzylpiperidin-4-yl)methylene]-5,6-dimethoxyindan-1-one

18. Donepezil Impurity 14

19. Unii-1d3k90diy3

20. 1-benzyl-4-((5,6-dimethoxy-1-oxoindan-2-ylidene)methyl)piperidine

21. 2-[(1-benzylpiperidin-4-yl)methylene]-2,3-dihydro-5,6-dimethoxyinden-1-one

22. Zinc597028

23. Bcp28366

24. Vfa54680

25. Bdbm50280646

26. Mfcd08693144

27. Donepezil Related Compound A- [usp]

28. Akos000277341

29. Cs-w006058

30. Dehydro Donepezil (donepezil Impurity)

31. Ds-0813

32. 1h-inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methylene]-

33. Ac-26327

34. Cs-0166756

35. Donepezil Related Compound A [usp-rs]

36. 014b075

37. Donepezil Related Compound A [usp Impurity]

38. Q27252264

39. Donepezil Hydrochloride Impurity F [ep Impurity]

40. 2-[(1-benzyl-4-piperidyl)methylene]-5,6-dimethoxy-1-indanone

41. (e)-2-(1-benzyl-4-piperidylmethylene)-5,6-dimethoxy-1-indanone

42. 1-benzyl-4-(5,6-dimethoxy-1-oxoindan-2-ylindenemethyl)-piperidine

43. 2-[(1-benzylpiperidine-4-yl)methylene]-5,6-dimethoxyindan-1-one

44. 1h-inden-1-one,2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methylene]-

45. 2-((1-benzylpiperidin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydroinden-1-one

46. (e)-2-[(1-benzylpiperidin-4-yl)methylene]-5,6-dimethoxyindan-1-one(donepezil Related Compound A)

47. Dz7

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₇NO₃
Molecular Weight	377.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	377.19909372 g/mol
Monoisotopic Mass	377.19909372 g/mol
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	560
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1