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    CAS 136465-81-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 136465-81-1, (s)-n-tert-butyldecahydroisoquinoline-3-carboxamide, (3s,4as,8as)-decahydro-n-t-butyl-3-isoquinolinecarboxamide, [3s-(3alpha,4abeta,8abeta)]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide, (3s,4as,8as)-n-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide, (3s,4as,8as)-n-tert-butyldecahydro-3-isoquinolinecarboxamide
    Molecular Formula
    C14H26N2O
    Molecular Weight
    238.37  g/mol
    InChI Key
    UPZBXVBPICTBDP-TUAOUCFPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
    2.1.2 InChI
    InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
    2.1.3 InChI Key
    UPZBXVBPICTBDP-TUAOUCFPSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)NC(=O)C1CC2CCCCC2CN1
    2.1.5 Isomeric SMILES
    CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 136465-81-1

    2. (s)-n-tert-butyldecahydroisoquinoline-3-carboxamide

    3. (3s,4as,8as)-decahydro-n-t-butyl-3-isoquinolinecarboxamide

    4. [3s-(3alpha,4abeta,8abeta)]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide

    5. (3s,4as,8as)-n-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide

    6. (3s,4as,8as)-n-tert-butyldecahydro-3-isoquinolinecarboxamide

    7. Isoquin 3t-bunhco

    8. (s)-tert-butyl Decahydro-3-isoquinolinecarboxamide

    9. Schembl6205930

    10. Dtxsid60929440

    11. Hms1668c11

    12. Zinc4262518

    13. Mfcd00800360

    14. Akos015919873

    15. Ccg-247503

    16. Cs-w020626

    17. Ac-22560

    18. Ds-11645

    19. Am20070453

    20. B3410

    21. A25066

    22. (s)-n-t-butyldecahydroisoquinoline-3-carboxamide

    23. 465b811

    24. (s)-n-t-butyl Decahydro-3-iso-quinolinecarboxamide

    25. J-006850

    26. (3s,4as,8ar)-n-tert-butyldecahydroisoquinoline-3-carboxamide

    27. (3s,4as,8as)-n-tert-butyl Decahydroisoquinoline-3-carboxamide

    28. N-tert.butyldecahydro-(4as,8as)-isoquinoline-3(s)-carboxamide

    29. N-tertbutyldecahydro(4as, 8as)isoquinoline-3(s)-carboxamide

    30. (3s, 4as, 8as)-decahydroisoquinoline-3-carboxylic Acid T-butylamide

    31. (3s,4as,8as)-decahydroisoquinoline-3-carboxylic Acid T-butylamide

    32. (4abeta,8abeta)-n-tert-butyldecahydroisoquinoline-3alpha-carboxamide

    33. N-tert-butyldecahydroisoquinoline-3-carboxamide, (3-s,4as,8as)

    34. N-tert.butyl -decahydro-(4as,8as)-isoquinoline-3(s)-carboxamide

    35. N-tert.butyl-decahydro-(4as,8as)-isoquinoline-3(s)-carboxamide

    36. (3s, 4as, 8as) -decahydroisoquinoline-3-carboxylic Acid T-butylamide

    37. (3s,4as,8as)-n-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

    38. [3s-(3 Alpha ,4a Beta ,8a Beta )]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide

    39. [3s-(3alpha,4abeta,8abeta)]-n-(tert-butyl)decahydro-3-isoquinolinecarboxamide, 98%

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 238.37 g/mol
    Molecular Formula C14H26N2O
    XLogP32.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass238.204513457 g/mol
    Monoisotopic Mass238.204513457 g/mol
    Topological Polar Surface Area41.1 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity282
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1