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    CAS 577953-88-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 577953-88-9, Montelukast dicyclohexylamine, 2-[1-[[(1r)-1-[3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;n-cyclohexylcyclohexanamine, Montelukast (dicyclohexylamine), Montelukast dcha, Montelukastdicyclohexylamine
    Molecular Formula
    C47H59ClN2O3S
    Molecular Weight
    767.5  g/mol
    InChI Key
    ZLOLVGQQYDQBMP-HKHDRNBDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;N-cyclohexylcyclohexanamine
    2.1.2 InChI
    InChI=1S/C35H36ClNO3S.C12H23N/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);11-13H,1-10H2/b15-10+;/t32-;/m1./s1
    2.1.3 InChI Key
    ZLOLVGQQYDQBMP-HKHDRNBDSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O.C1CCC(CC1)NC2CCCCC2
    2.1.5 Isomeric SMILES
    CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O.C1CCC(CC1)NC2CCCCC2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 577953-88-9

    2. Montelukast Dicyclohexylamine

    3. 2-[1-[[(1r)-1-[3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic Acid;n-cyclohexylcyclohexanamine

    4. Montelukast (dicyclohexylamine)

    5. Montelukast Dcha

    6. Montelukastdicyclohexylamine

    7. Schembl919528

    8. Schembl1400942

    9. Dtxsid101021117

    10. Hy-13315b

    11. Mfcd23160308

    12. (r)-montelukast Dicyclohexylamine Salt

    13. Akos025394759

    14. Cs-0104352

    15. F15294

    16. A855837

    17. J-522710

    18. 2-[1-({[(1r)-1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic Acid; N-cyclohexylcyclohexanamine

    19. Cyclopropaneacetic Acid, 1-[[[(1r)-1-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, Compd. With N-cyclohexylcyclohexanamine (1:1) (9ci)

    2.3 Create Date
    2007-07-09
    3 Chemical and Physical Properties
    Molecular Weight 767.5 g/mol
    Molecular Formula C47H59ClN2O3S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count14
    Exact Mass766.3934926 g/mol
    Monoisotopic Mass766.3934926 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count54
    Formal Charge0
    Complexity1010
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2