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    Technical details about CAS 120014-30-4, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 120014-30-4

    PharmaCompass

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    2D Structure
    1. 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

    2D Structure

    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 Weight 289.4 g/mol
    Molecular Formula C17H23NO3
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass289.16779360 g/mol
    Monoisotopic Mass289.16779360 g/mol
    Topological Polar Surface Area47.6 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity367
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    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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