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    149182-72-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 149182-72-9, (s)-n-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, (3s)-n-(tert-butyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, (s)-(-)-n-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide, (3~{s})-~{n}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, Ticc
    Molecular Formula
    C14H20N2O
    Molecular Weight
    232.32  g/mol
    InChI Key
    DMJXRYSGXCLCFP-LBPRGKRZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
    2.1.2 InChI
    InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
    2.1.3 InChI Key
    DMJXRYSGXCLCFP-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)NC(=O)C1CC2=CC=CC=C2CN1
    2.1.5 Isomeric SMILES
    CC(C)(C)NC(=O)[C@@H]1CC2=CC=CC=C2CN1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 149182-72-9

    2. (s)-n-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

    3. (3s)-n-(tert-butyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

    4. (s)-(-)-n-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

    5. (3~{s})-~{n}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

    6. Ticc

    7. Dmjxrysgxclcfp-lbprgkrzsa-n

    8. (s)-n-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

    9. (3s)-n-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

    10. Ec 414-600-9

    11. Schembl6477827

    12. Chembl4538578

    13. (s)-1,2,3,4-tetrahydroisoquinoline-3-n-tert-butylcarboxamide

    14. Hms1668e11

    15. Mfcd01313227

    16. Akos016842499

    17. Am84452

    18. Ccg-245774

    19. Ac-22276

    20. As-80849

    21. Pd144479

    22. D95908

    23. En300-5571910

    24. A808858

    25. J-008561

    26. Brd-k19171178-001-01-7

    27. Q27456537

    28. (s)-n-(t-butyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

    29. N-t-butyl-1,2,3,4-tetrahydro-3(s)-isoquinoline-carboxamide

    30. (3s)-1,2,3,4-tetrahydroisoquinoline-3-(n-tert-butylcarboxamide)

    31. (s)-(-)-n-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide, 98%

    32. 6s4

    2.3 Create Date
    2005-07-07
    3 Chemical and Physical Properties
    Molecular Weight 232.32 g/mol
    Molecular Formula C14H20N2O
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area41.1
    Heavy Atom Count17
    Formal Charge0
    Complexity282
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1