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    CAS 138401-24-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 138401-24-8, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]biphenyl-2-carbonitrile, [1,1'-biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-, 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile, 2-butyl-3-[[2'-cyano-[1,1'-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4,4]non-1-en-4-one, Chembl332051
    Molecular Formula
    C25H27N3O
    Molecular Weight
    385.5  g/mol
    InChI Key
    KWEQEHOPDHARIA-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile
    2.1.2 InChI
    InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3
    2.1.3 InChI Key
    KWEQEHOPDHARIA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 138401-24-8

    2. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]biphenyl-2-carbonitrile

    3. [1,1'-biphenyl]-2-carbonitrile, 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-

    4. 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile

    5. 2-butyl-3-[[2'-cyano-[1,1'-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4,4]non-1-en-4-one

    6. Chembl332051

    7. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl][1,1'-biphenyl]-2-carbonitrile

    8. 4'-[(2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile

    9. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile

    10. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile

    11. 4'-[(2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-(1,1'-biphenyl)-2-carbonitrile

    12. [1,1'-biphenyl]-2-carbonitrile,4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]

    13. 4'-((2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)biphenyl-2-carbonitrile

    14. 4'-((2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-(1,1'-biphenyl)-2-carbonitrile

    15. 4'-((2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile

    16. 4'-[[2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl][1,1'-biphenyl]-2-carbonitrile

    17. Ec 423-500-4

    18. Ec 604-075-6

    19. Schembl1316335

    20. Dtxsid20431716

    21. Bcp13496

    22. Ac-125

    23. Bdbm50042242

    24. Mfcd06658242

    25. Zinc13833593

    26. Akos015895294

    27. Ab25775

    28. Am90288

    29. 2-[4-[(8-butyl-6-oxo-7,9-diazaspiro[4.4]non-8-en-7-yl)methyl]phenyl]benzonitrile

    30. 4'-((2-butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile

    31. Ac-20377

    32. As-13565

    33. B4143

    34. Cs-0324405

    35. Ft-0601482

    36. S11999

    37. 401b248

    38. A807385

    39. J-007132

    40. 2-(n-butyl)-3-[[2'-(cyano)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

    41. 2-n-butyl-3-[(2'-cyanobiphenyl-4-yl)methyl]-1,3-diazaspiro-[4,4]-non-1-en-4-one

    42. 2-n-butyl-3-[[2'-cyanobiphenyl-4-yl]methyl]-1,3-diazaspiro-[4.4]non-1-en-4-one

    43. 4''-(2-butyl-4-oxo-1,3-diaza-spiro[4,4]-non-1-en-3-ylmethyl)-biphe-nyl-2-carbonitrile

    44. 4''-(2-butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-ylmethyl)-biphenyl-2-carbonitrile

    45. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]nona-1-ene-3-yl)methyl]biphenyl-2-carbonitrile

    46. 2-[4-[(8-butyl-6-oxidanylidene-7,9-diazaspiro[4.4]non-8-en-7-yl)methyl]phenyl]benzenecarbonitrile

    47. 4'-[(2-butyl-4-oxo-1,3-diazaspiro[4,4]non-1-en-3-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile

    48. 4'-[(2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl](1,1'-biphenyl)-2-carbonitrile

    49. 4'-[[2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methy][1,1'-biphenyl]-2-carbonitrile

    50. 4'-[[2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3yl]methyl][1,1'-biphenyl]-2-carbonitrile

    51. 4\'-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1\'-biphenyl]-2-carbonitrile

    52. N-[(2-n-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 385.5 g/mol
    Molecular Formula C25H27N3O
    XLogP34.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass385.215412493 g/mol
    Monoisotopic Mass385.215412493 g/mol
    Topological Polar Surface Area56.5 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity661
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1