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    CAS 1531-23-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1531-23-3, 3-methoxymorphinan, 3-methoxymorphinan, (+)-, Chembl1638, Sh6r750lwz, (1s,9s,10s)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
    Molecular Formula
    C17H23NO
    Molecular Weight
    257.37  g/mol
    InChI Key
    ILNSWVUXAPSPEH-PVAVHDDUSA-N
    FDA UNII
    SH6R750LWZ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
    2.1.2 InChI
    InChI=1S/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1
    2.1.3 InChI Key
    ILNSWVUXAPSPEH-PVAVHDDUSA-N
    2.1.4 Canonical SMILES
    COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1
    2.1.5 Isomeric SMILES
    COC1=CC2=C(C[C@H]3[C@@H]4[C@]2(CCCC4)CCN3)C=C1
    2.2 Other Identifiers
    2.2.1 UNII
    SH6R750LWZ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-methoxymorphinan

    2. 3-methoxymorphinan Hydrobromide, (9alpha,13alpha,14alpha)-isomer

    3. 3-methoxymorphinan Hydrochloride

    4. 3-methoxymorphinan Hydrochloride, (14alpha)-(+-)-isomer

    5. 3-methoxymorphinan Hydrochloride, (14alpha)-isomer

    6. 3-methoxymorphinan, (+-)-isomer

    7. 3-methoxymorphinan, (14alpha)-(+-)-isomer

    8. 3-methoxymorphinan, (14alpha)-isomer

    9. 3-methoxymorphinan, (9alpha,13alpha,14alpha)-isomer

    10. Lk-3 Compound

    2.3.2 Depositor-Supplied Synonyms

    1. 1531-23-3

    2. 3-methoxymorphinan

    3. 3-methoxymorphinan, (+)-

    4. Chembl1638

    5. Sh6r750lwz

    6. (1s,9s,10s)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

    7. Unii-sh6r750lwz

    8. Lopac-m-187

    9. N-nordextromethorphan

    10. Ent-3-methoxymorphinan

    11. Morphinan, 3-methoxy-, (9alpha,13alpha,14alpha)-

    12. Schembl10064343

    13. Zinc1611775

    14. Bdbm50497682

    15. Ncgc00015637-01

    16. Q27289210

    17. 3-methoxy-9.alpha.,13.alpha.,14.alpha.-morphinan

    18. Dextromethorphan Hydrobromide Impurity A [ep Impurity]

    19. Morphinan, 3-methoxy-, (9.alpha.,13.alpha.,14.alpha.)-

    20. (1s,9s,10s)-4-methoxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

    2.4 Create Date
    2006-05-30
    3 Chemical and Physical Properties
    Molecular Weight 257.37 g/mol
    Molecular Formula C17H23NO
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass257.177964357 g/mol
    Monoisotopic Mass257.177964357 g/mol
    Topological Polar Surface Area21.3 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity344
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    3-methoxymorphinan is a known human metabolite of dextromethorphan.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560