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    CKMFWYSSYXTDBF-LISDAYIUSA-N

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 146447-26-9, (z)-2-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-1h-isoindole-1,3(2h)-dione maleate, (z)-but-2-enedioic acid;2-[(z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]isoindole-1,3-dione, (z)-2-(4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)-oxy)but-2-en-1-yl)isoindoline-1,3-dione maleate, N-{4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide maleate, (z)-2-(4-(4-(piperidin-1-ylmethyl)pyridin-2-yloxy)but-2-enyl)isoindoline-1,3-dione maleate
    Molecular Formula
    C27H29N3O7
    Molecular Weight
    507.5  g/mol
    InChI Key
    CKMFWYSSYXTDBF-LISDAYIUSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (Z)-but-2-enedioic acid;2-[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]isoindole-1,3-dione
    2.1.2 InChI
    InChI=1S/C23H25N3O3.C4H4O4/c27-22-19-8-2-3-9-20(19)23(28)26(22)14-6-7-15-29-21-16-18(10-11-24-21)17-25-12-4-1-5-13-25;5-3(6)1-2-4(7)8/h2-3,6-11,16H,1,4-5,12-15,17H2;1-2H,(H,5,6)(H,7,8)/b7-6-;2-1-
    2.1.3 InChI Key
    CKMFWYSSYXTDBF-LISDAYIUSA-N
    2.1.4 Canonical SMILES
    C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCN3C(=O)C4=CC=CC=C4C3=O.C(=CC(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CN3C(=O)C4=CC=CC=C4C3=O.C(=C\C(=O)O)\C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 146447-26-9

    2. (z)-2-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-1h-isoindole-1,3(2h)-dione Maleate

    3. (z)-but-2-enedioic Acid;2-[(z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]isoindole-1,3-dione

    4. (z)-2-(4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)-oxy)but-2-en-1-yl)isoindoline-1,3-dione Maleate

    5. N-{4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide Maleate

    6. (z)-2-(4-(4-(piperidin-1-ylmethyl)pyridin-2-yloxy)but-2-enyl)isoindoline-1,3-dione Maleate

    7. Akos015999096

    8. As-75097

    9. 447p269

    10. Q-102787

    11. N-{4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene} Phthalimide Maleic Acid

    12. (2z)-but-2-enedioic Acid; 2-[(2z)-4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]-2,3-dihydro-1h-isoindole-1,3-dione

    13. (z)-2-(4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)oxy)but-2-en-1-yl)isoindoline-1,3-dionemaleate

    14. 1h-isoindole-1,3(2h)-dione, 2-[(2z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-, (2z)-2-butenedioate (1:1)

    2.3 Create Date
    2011-05-03
    3 Chemical and Physical Properties
    Molecular Weight 507.5 g/mol
    Molecular Formula C27H29N3O7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count9
    Exact Mass507.20055027 g/mol
    Monoisotopic Mass507.20055027 g/mol
    Topological Polar Surface Area137 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity697
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2