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    CAS 13074-31-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Tetrahydropapaverine, 13074-31-2, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline, Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, Rac-nor laudanosine, (+/-)-tetrahydropapaverine
    Molecular Formula
    C20H25NO4
    Molecular Weight
    343.4  g/mol
    InChI Key
    YXWQTVWJNHKSCC-UHFFFAOYSA-N
    1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is a natural product found in Glaucium flavum with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    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
    2.1.3 InChI Key
    YXWQTVWJNHKSCC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Tetrahydropapaverine

    2. Tetrahydropapaverine Hydrochloride

    2.2.2 Depositor-Supplied Synonyms

    1. Tetrahydropapaverine

    2. 13074-31-2

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

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

    5. Rac-nor Laudanosine

    6. (+/-)-tetrahydropapaverine

    7. Tetrahydropapaverin

    8. Einecs 235-968-5

    9. Papaverine, 1,2,3,4-tetrahydro-

    10. (+/-)-n-norlaudanosine

    11. Timtec1_002724

    12. Oprea1_802595

    13. Mls006011806

    14. Chembl160919

    15. Schembl1076975

    16. Dtxsid701018689

    17. Hms1541l18

    18. Kuc103648n

    19. Albb-025297

    20. Ccg-26031

    21. Stk664098

    22. Akos003335113

    23. Ac-7467

    24. Ncgc00163633-01

    25. Ncgc00163633-02

    26. Ncgc00163633-03

    27. Smr001483237

    28. Db-049924

    29. Unm000011058001

    30. A828340

    31. Sr-01000639215

    32. Sr-01000639215-3

    33. 1-(3,4-dimethoxy-benzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

    34. 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline #

    35. 1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline

    36. 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;r-tetrahydropapaverine

    37. Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, Hydroiodide

    2.3 Create Date
    2005-03-25
    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 Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1