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CAS 145546-80-1
PharmaCompass
CAS 145546-80-1
Also known as: 120014-07-5, 2-((1-benzylpiperidin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1h-inden-1-one, 1-benzyl-4-(5,6-dimethoxy-1-oxoindan-2-ylindenemethyl)piperidine, (2e)-dehydrodonepezil, Unii-1d3k90diy3, Chembl168938
Molecular Formula
C24H27NO3
Molecular Weight
377.484  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. 2-((1-benzylpiperidin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1h-inden-1-one

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

4. (2e)-dehydrodonepezil

5. Unii-1d3k90diy3

6. Chembl168938

7. Ak-32972

8. (2e)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1h-inden-1-one

9. 145546-80-1

10. C24h27no3

11. (2e)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3h-inden-1-one

12. 2-[1-(1-benzyl-piperidin-4-yl)-meth-(e)-ylidene]-5,6-dimethoxy-indan-1-one

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

14. 1d3k90diy3

15. Molport-000-881-566

16. Zinc597028

17. (1-benzyl-4-(5,6-dimethoxy-1-oxoindan-2-ylindenemethyl)piperidine)

18. Bdbm50280646

19. Mfcd08693144

20. Akos000277341

21. Cs-w006058

22. Ds-0813

23. Ac-26327

24. Aj-23642

25. Br-32972

26. Donepezil Related Compound (e/z Mixture)

27. Q334

28. Sc-44277

29. Ab0017525

30. Ax8017747

31. 4ch-009491

32. St24027402

33. St51053957

34. S-2856

35. 014b075

36. I14-0805

37. 1-benzyl-4-(5,6-dimethoxy-1-oxoindan-2-ylindenemet

38. 2-[(1-benzyl-4-piperidyl)methyleen]-5,6-dimethoxyindan-1-on

39. 2-[(1-benzyl-4-piperidyl)methylene]-5,6-dimethoxy-1-indanone

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

41. 2-[(1-benzylpiperidine-4-yl)methylene]-5,6-dimethoxyindan-1-one

42. 2-((1-benzylpiperidin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydroinden-1-one

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 377.484 g/mol
Molecular Formula C24H27NO3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass377.199 g/mol
Monoisotopic Mass377.199 g/mol
Topological Polar Surface Area38.8 A^2
Heavy Atom Count28
Formal Charge0
Complexity560
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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