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    CAS 1042695-87-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1042695-87-3, (1r,2r,4s)-2-[(5-hexen-1-ylmethylamino)carbonyl]-4-[[7-methoxy-8- methyl- 2-[4-(1-isopropyl)-2-thiazolyl]-4-quinolinyl]oxy]- cyclopentanecarboxylic acid methyl ester, Schembl7934082, Dtxsid901100096, Amy40319, (1r,2r,4s)-2-((5-hexen-1-ylmethylamino)carbonyl)-4-((7-methoxy-8-methyl-2-(4-(1-isopropyl)-2-thiazolyl)-4-quinolinyl)oxy)cyclopentanecarboxylic acid methyl ester
    Molecular Formula
    C32H41N3O5S
    Molecular Weight
    579.8  g/mol
    InChI Key
    OHDHGPWHGQPFCD-QPTUXGOLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate
    2.1.2 InChI
    InChI=1S/C32H41N3O5S/c1-8-9-10-11-14-35(5)31(36)23-15-21(16-24(23)32(37)39-7)40-28-17-25(30-34-26(18-41-30)19(2)3)33-29-20(4)27(38-6)13-12-22(28)29/h8,12-13,17-19,21,23-24H,1,9-11,14-16H2,2-7H3/t21-,23+,24+/m0/s1
    2.1.3 InChI Key
    OHDHGPWHGQPFCD-QPTUXGOLSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC2=C1N=C(C=C2OC3CC(C(C3)C(=O)OC)C(=O)N(C)CCCCC=C)C4=NC(=CS4)C(C)C)OC
    2.1.5 Isomeric SMILES
    CC1=C(C=CC2=C1N=C(C=C2O[C@H]3C[C@H]([C@@H](C3)C(=O)OC)C(=O)N(C)CCCCC=C)C4=NC(=CS4)C(C)C)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1042695-87-3

    2. (1r,2r,4s)-2-[(5-hexen-1-ylmethylamino)carbonyl]-4-[[7-methoxy-8- Methyl- 2-[4-(1-isopropyl)-2-thiazolyl]-4-quinolinyl]oxy]- Cyclopentanecarboxylic Acid Methyl Ester

    3. Schembl7934082

    4. Dtxsid901100096

    5. Amy40319

    6. (1r,2r,4s)-2-((5-hexen-1-ylmethylamino)carbonyl)-4-((7-methoxy-8-methyl-2-(4-(1-isopropyl)-2-thiazolyl)-4-quinolinyl)oxy)cyclopentanecarboxylic Acid Methyl Ester

    7. (1r,2r,4s)-2-[(5-hexen-1-ylmethylamino)carbonyl]-4-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]cyclopentanecarboxylic Acid Methyl Ester

    8. (1r,2r,4s)-methyl 2-(hex-5-en-1-yl(methyl)carbamoyl)-4-((2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl)oxy)cyclopentanecarboxylate

    9. Methyl (1r,2r,4s)-2-[(5-hexen-1-ylmethylamino)carbonyl]-4-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]cyclopentanecarboxylate

    10. Methyl (1r,2r,4s)-2-[5-hexen-1-yl(methyl)carbamoyl]-4-[[2-(4-iso-propyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy]cyclopentane-carboxylate

    2.3 Create Date
    2010-07-19
    3 Chemical and Physical Properties
    Molecular Weight 579.8 g/mol
    Molecular Formula C32H41N3O5S
    XLogP36.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count13
    Exact Mass579.27669259 g/mol
    Monoisotopic Mass579.27669259 g/mol
    Topological Polar Surface Area119 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity889
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1