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    CAS 171752-68-4

    BUILDING BLOCK

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    2D Structure
    Also known as: 171752-68-4, (1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph enyl), methyl ester, hydrochloride, Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate;hydrochloride, Intermediates of tadalafil:(1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph enyl), methyl ester, cis isomer, hydrochloride, Cis-(1r,3r)-1,2,3,4-tetrahydro-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylic acid methyl ester hydrochloride, Schembl1784776
    Molecular Formula
    C20H19ClN2O4
    Molecular Weight
    386.8  g/mol
    InChI Key
    ROYJOKDTCKPQHK-KQKCUOLZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
    2.1.2 InChI
    InChI=1S/C20H18N2O4.ClH/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16;/h2-8,15,18,21-22H,9-10H2,1H3;1H/t15-,18-;/m1./s1
    2.1.3 InChI Key
    ROYJOKDTCKPQHK-KQKCUOLZSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1CC2=C(C(N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25.Cl
    2.1.5 Isomeric SMILES
    COC(=O)[C@H]1CC2=C([C@H](N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 171752-68-4

    2. (1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic Acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph Enyl), Methyl Ester, Hydrochloride

    3. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate;hydrochloride

    4. Intermediates Of Tadalafil:(1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic Acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph Enyl), Methyl Ester, Cis Isomer, Hydrochloride

    5. Cis-(1r,3r)-1,2,3,4-tetrahydro-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester Hydrochloride

    6. Schembl1784776

    7. Amy8951

    8. Dtxsid80465279

    9. Mfcd09842269

    10. Akos015888840

    11. Ac-20139

    12. Ds-16361

    13. Cs-0083140

    14. (1r,3r)-1,2,3,4-tetrahydro-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester Hcl

    15. (1r,3r)-9h-pyrido[3,4-b]indole-3-carboxylic Acid,1,2,3,4-tetrahydro-1-(3,4-methylenedioxyph Enyl),methyl Ester,hydrochloride

    16. (1r,3r)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate Hcl

    17. (1r,3r)-methyl1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylatehydrochloride

    18. Methyl (1r,3r)-1,2,3,4-tetrahydro-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate Hydrochloride

    19. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate Hydrochloride

    20. Methyl (1r,3r)-1-(2h-1,3-benzodioxol-5-yl)-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylate Hydrochloride

    21. Methyl (1r,3r)-1-(2h-1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1h-beta-carboline-3-carboxylate--hydrogen Chloride (1/1)

    22. Methyl (1r,3r)-1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate Hydrochloride

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 386.8 g/mol
    Molecular Formula C20H19ClN2O4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass386.1033348 g/mol
    Monoisotopic Mass386.1033348 g/mol
    Topological Polar Surface Area72.6 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity544
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2