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    Tert-butyl N-[1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]carbamate manufacturers and suppliers on PharmaCompass

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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Schembl17781891
    Molecular Formula
    C23H29N5O4
    Molecular Weight
    439.5  g/mol
    InChI Key
    VKXJOQVLADBJKD-UHFFFAOYSA-N
    Tert-butyl N-[1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]carbamate
    1 2D Structure

    Tert-butyl N-[1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]carbamate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]carbamate
    2.1.2 InChI
    InChI=1S/C23H29N5O4/c1-23(2,3)32-21(30)25-18-10-7-11-27(15-18)19-12-20(29)26(4)22(31)28(19)14-17-9-6-5-8-16(17)13-24/h5-6,8-9,12,18H,7,10-11,14-15H2,1-4H3,(H,25,30)
    2.1.3 InChI Key
    VKXJOQVLADBJKD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC1CCCN(C1)C2=CC(=O)N(C(=O)N2CC3=CC=CC=C3C#N)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl17781891

    2.3 Create Date
    2015-03-17
    3 Chemical and Physical Properties
    Molecular Weight 439.5 g/mol
    Molecular Formula C23H29N5O4
    XLogP32.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass439.22195442 g/mol
    Monoisotopic Mass439.22195442 g/mol
    Topological Polar Surface Area106 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity824
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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