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    CAS 54417-53-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 50896-90-7, 54417-53-7, (r)-(+)-tetrahydropapaverine, (r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline, R-(+)-tetrahydropapaverin, (1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
    Molecular Formula
    C20H25NO4
    Molecular Weight
    343.4  g/mol
    InChI Key
    YXWQTVWJNHKSCC-MRXNPFEDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
    2.1.2 InChI
    InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m1/s1
    2.1.3 InChI Key
    YXWQTVWJNHKSCC-MRXNPFEDSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC
    2.1.5 Isomeric SMILES
    COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 50896-90-7

    2. 54417-53-7

    3. (r)-(+)-tetrahydropapaverine

    4. (r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

    5. R-(+)-tetrahydropapaverin

    6. (1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

    7. (1~{r})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

    8. (r)-norlaudanosine

    9. (1r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

    10. Schembl6398843

    11. Zinc57531

    12. Dtxsid20866423

    13. Chebi:136735

    14. Mfcd09750421

    15. Akos022172001

    16. As-11440

    17. Cs-0200220

    18. 417r537

    19. Q27464875

    20. (1r)-1,2,3,4-tetrahydro-1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline

    21. (r)-1-(3,4-dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline

    22. R9t

    2.3 Create Date
    2005-07-07
    3 Chemical and Physical Properties
    Molecular Weight 343.4 g/mol
    Molecular Formula C20H25NO4
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass343.17835828 g/mol
    Monoisotopic Mass343.17835828 g/mol
    Topological Polar Surface Area49 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity407
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1