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

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