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    BLU 782

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Schembl19482403
    Molecular Formula
    C31H42N6O4
    Molecular Weight
    562.7  g/mol
    InChI Key
    SWVYYNLRVIYURK-SANMLTNESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S)-oxolan-3-yl] 4-[6-[5-(4-ethoxy-1-propan-2-ylpiperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m0/s1
    2.1.3 InChI Key
    SWVYYNLRVIYURK-SANMLTNESA-N
    2.1.4 Canonical SMILES
    CCOC1(CCN(CC1)C(C)C)C2=CN=C(C=C2)C3=CN4C(=C3)C(=CC=N4)N5CCN(CC5)C(=O)OC6CCOC6
    2.1.5 Isomeric SMILES
    CCOC1(CCN(CC1)C(C)C)C2=CN=C(C=C2)C3=CN4C(=C3)C(=CC=N4)N5CCN(CC5)C(=O)O[C@H]6CCOC6
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl19482403

    2.3 Create Date
    2018-01-29
    3 Chemical and Physical Properties
    Molecular Weight 562.7 g/mol
    Molecular Formula C31H42N6O4
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass562.32675384 g/mol
    Monoisotopic Mass562.32675384 g/mol
    Topological Polar Surface Area84.7 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity862
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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