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    ARV-471

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 7,357Xls

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    2D Structure
    Also known as: 2229711-08-2, Arv471, Starbld0007729, Schembl20231167, Gtpl11511, Ex-a5021
    Molecular Formula
    C45H49N5O4
    Molecular Weight
    723.9  g/mol
    InChI Key
    TZZDVPMABRWKIZ-MFTLXVFQSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[6-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
    2.1.2 InChI
    InChI=1S/C45H49N5O4/c51-37-12-15-39-33(27-37)8-13-38(31-4-2-1-3-5-31)43(39)32-6-9-35(10-7-32)48-20-18-30(19-21-48)28-47-22-24-49(25-23-47)36-11-14-40-34(26-36)29-50(45(40)54)41-16-17-42(52)46-44(41)53/h1-7,9-12,14-15,26-27,30,38,41,43,51H,8,13,16-25,28-29H2,(H,46,52,53)/t38-,41?,43+/m1/s1
    2.1.3 InChI Key
    TZZDVPMABRWKIZ-MFTLXVFQSA-N
    2.1.4 Canonical SMILES
    C1CC2=C(C=CC(=C2)O)C(C1C3=CC=CC=C3)C4=CC=C(C=C4)N5CCC(CC5)CN6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8)C9CCC(=O)NC9=O
    2.1.5 Isomeric SMILES
    C1CC2=C(C=CC(=C2)O)[C@H]([C@H]1C3=CC=CC=C3)C4=CC=C(C=C4)N5CCC(CC5)CN6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8)C9CCC(=O)NC9=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2229711-08-2

    2. Arv471

    3. Starbld0007729

    4. Schembl20231167

    5. Gtpl11511

    6. Ex-a5021

    7. Compound 341 [wo2018102725a1]

    8. 3-[6-[4-[[1-[4-[(1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1h-isoindol-2-yl]piperidine-2,6-dione

    2.3 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 723.9 g/mol
    Molecular Formula C45H49N5O4
    XLogP36.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass723.37845506 g/mol
    Monoisotopic Mass723.37845506 g/mol
    Topological Polar Surface Area96.4 Ų
    Heavy Atom Count54
    Formal Charge0
    Complexity1310
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1