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    Smp 797

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Unii-9v9n4k86z1, 259224-95-8, 9v9n4k86z1, Smp-797, Chembl539597, Smp-797 hydrochloride
    Molecular Formula
    C34H44ClN5O4
    Molecular Weight
    622.2  g/mol
    InChI Key
    FAFVVBJEQCPDIA-UHFFFAOYSA-N
    FDA UNII
    9V9N4K86Z1
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride
    2.1.2 InChI
    InChI=1S/C34H43N5O4.ClH/c1-6-7-15-39-32-26(13-9-14-36-32)29(23-11-8-12-25(18-23)43-17-10-16-40)31(33(39)41)38-34(42)37-30-27(21(2)3)19-24(35)20-28(30)22(4)5;/h8-9,11-14,18-22,40H,6-7,10,15-17,35H2,1-5H3,(H2,37,38,42);1H
    2.1.3 InChI Key
    FAFVVBJEQCPDIA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCN1C2=C(C=CC=N2)C(=C(C1=O)NC(=O)NC3=C(C=C(C=C3C(C)C)N)C(C)C)C4=CC(=CC=C4)OCCCO.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    9V9N4K86Z1
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Smp-797

    2.3.2 Depositor-Supplied Synonyms

    1. Unii-9v9n4k86z1

    2. 259224-95-8

    3. 9v9n4k86z1

    4. Smp-797

    5. Chembl539597

    6. Smp-797 Hydrochloride

    7. 1-(4-amino-2,6-diisopropylphenyl)-3-(1-butyl-4-(3-(3-hydroxypropoxy)phenyl)-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl)urea Hydrochloride

    8. Smp-797 Anhydrous

    9. Smp-797 Hcl

    10. Schembl5953470

    11. Smp 797

    12. 259224-95-8 (hcl)

    13. Q27273277

    14. 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride

    15. N-[1-butyl-4-[3-[3-(hydroxy)propoxy]phenyl]-1,2-dihydro-2-oxo-1,8-naphthyridin-3-yl]-n'-(2,6-diisopropyl-4-aminophenyl)urea Hydrochloride

    16. Urea, N-(4-amino-2,6-bis(1-methylethyl)phenyl)-n'-(1-butyl-1,2-dihydro-4-(3-(3-hydroxypropoxy)phenyl)-2-oxo-1,8-naphthyridin-3-yl)-, Hydrochloride (1:1)

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 622.2 g/mol
    Molecular Formula C34H44ClN5O4
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count12
    Exact Mass621.3081826 g/mol
    Monoisotopic Mass621.3081826 g/mol
    Topological Polar Surface Area130 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity937
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2