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    Lonitoclax

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    2D Structure
    Also known as: 2952589-57-8, Lonitoclax [inn], 76nbc3x6a3, Orb2944352, Schembl25381975, Schembl30442810
    Molecular Formula
    C43H45ClN4O5
    Molecular Weight
    733.3  g/mol
    InChI Key
    CEWHUBSABMOQQC-DHUJRADRSA-N
    FDA UNII
    76NBC3X6A3
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
    2.1.2 InChI
    InChI=1S/C43H45ClN4O5/c1-28-31(10-7-11-41(28)52-4)25-47(34-13-15-36(49)16-14-34)43(51)38-24-40(45(3)29(38)2)39-23-33(44)12-17-37(39)42(50)48-26-32-9-6-5-8-30(32)22-35(48)27-46-18-20-53-21-19-46/h5-17,23-24,35,49H,18-22,25-27H2,1-4H3/t35-/m0/s1
    2.1.3 InChI Key
    CEWHUBSABMOQQC-DHUJRADRSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    76NBC3X6A3
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2952589-57-8

    2. Lonitoclax [inn]

    3. 76nbc3x6a3

    4. Orb2944352

    5. Schembl25381975

    6. Schembl30442810

    7. Hy-168983

    8. 1h-pyrrole-3-carboxamide, 5-[5-chloro-2-[[(3s)-3,4-dihydro-3-(4-morpholinylmethyl)-2(1h)-isoquinolinyl]carbonyl]phenyl]-n-(4-hydroxyphenyl)-n-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-

    9. 5-(5-chloro-2-(((3s)-3-(morpholin-4-ylmethyl)-3,4-dihydroisoquinolin-2-(1-h)-yl)carbonyl)phenyl)-n-4-hydroxyphenyl)-n-(3-methoxy-2-methylbenzyl)-1,2-dimethyl-1h-pyrrole-3-carboxamide

    10. 5-{5-chloro-2-[(3s)-3-[(morpholin-4-yl)methyl]-3,4-dihydroisoquinoline-2(1h)-carbonyl]phenyl}-n-(4-hydroxyphenyl)-n-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-1h-pyrrole-3-carboxamide

    2.4 Create Date
    2023-11-09
    3 Chemical and Physical Properties
    Molecular Weight 733.3 g/mol
    Molecular Formula C43H45ClN4O5
    XLogP36.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area87.5
    Heavy Atom Count53
    Formal Charge0
    Complexity1210
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1