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    QN-302

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Sop1812, 2546091-70-5, Chembl4640542, Schembl22688336, Qn302, Sop-1812
    Molecular Formula
    C45H57N7O6
    Molecular Weight
    792.0  g/mol
    InChI Key
    TZQVPFRBHPQZNM-UHFFFAOYSA-N
    FDA UNII
    86Y5JME9KT
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    14-hydroxy-6,13-bis(3-morpholin-4-ylpropyl)-10-(2-pyrrolidin-1-ylethylimino)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione
    2.1.2 InChI
    InChI=1S/C45H57N7O6/c53-42-35-29-34(33-9-7-32(8-10-33)31-50-14-3-4-15-50)40-38-36(43(54)51(44(40)55)18-5-16-48-21-25-57-26-22-48)30-37(46-11-20-47-12-1-2-13-47)41(39(35)38)45(56)52(42)19-6-17-49-23-27-58-28-24-49/h7-10,29-30,53H,1-6,11-28,31H2
    2.1.3 InChI Key
    TZQVPFRBHPQZNM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CCN(C1)CCN=C2C=C3C4=C(C(=CC5=C(N(C(=O)C2=C54)CCCN6CCOCC6)O)C7=CC=C(C=C7)CN8CCCC8)C(=O)N(C3=O)CCCN9CCOCC9
    2.2 Other Identifiers
    2.2.1 UNII
    86Y5JME9KT
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Sop1812

    2. 2546091-70-5

    3. Chembl4640542

    4. Schembl22688336

    5. Qn302

    6. Sop-1812

    7. Nsc817018

    8. Qn-302

    9. Nsc-817018

    10. Ms-31456

    11. Hy-148012

    12. Cs-0568701

    13. 2,7-bis(3-morpholinopropyl)-4-((2-(pyrrolidin-1-yl)ethyl)amino)-9-(4-(pyrrolidin-1-ylmethyl)phenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetraone

    14. Benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetrone, 2,7-bis[3-(4-morpholinyl)propyl]-4-[[2-(1-pyrrolidinyl)ethyl]amino]-9-[4-(1-pyrrolidinylmethyl)phenyl]-

    2.4 Create Date
    2021-01-23
    3 Chemical and Physical Properties
    Molecular Weight 792.0 g/mol
    Molecular Formula C45H57N7O6
    XLogP31
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count14
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area122
    Heavy Atom Count58
    Formal Charge0
    Complexity1800
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1