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    2D Structure
    Also known as: 745046-84-8, Caspase-3 inhibitor vii, 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate, 2-(4-methyl-8-(morpholin-4-ylsulfonyl)-1,3-dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]quinolin-2-yl)ethyl acetate, 2-[4-methyl-8-(morpholin-4-ylsulfonyl)-1,3-dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate, Mls006013365
    Molecular Formula
    C20H21N3O7S
    Molecular Weight
    447.5  g/mol
    InChI Key
    MWXJJTMEUGWKKY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
    2.1.2 InChI
    InChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)7-10-30-13(2)24)15-11-14(3-4-16(15)21-12)31(27,28)22-5-8-29-9-6-22/h3-4,11H,5-10H2,1-2H3
    2.1.3 InChI Key
    MWXJJTMEUGWKKY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(=C3C=C(C=CC3=N1)S(=O)(=O)N4CCOCC4)C(=O)N(C2=O)CCOC(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 745046-84-8

    2. Caspase-3 Inhibitor Vii

    3. 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl Acetate

    4. 2-(4-methyl-8-(morpholin-4-ylsulfonyl)-1,3-dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]quinolin-2-yl)ethyl Acetate

    5. 2-[4-methyl-8-(morpholin-4-ylsulfonyl)-1,3-dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]quinolin-2-yl]ethyl Acetate

    6. Mls006013365

    7. Chembl192330

    8. Schembl8312700

    9. Bdbm10358

    10. Chebi:93128

    11. Dtxsid80458580

    12. Hms3269h15

    13. Bcp17017

    14. Hy-p1095

    15. Veb04684

    16. Zinc6718487

    17. Akos021734943

    18. Ncgc00167805-01

    19. Ncgc00167805-02

    20. Smr004704848

    21. Pyrrolo[3,4-c]-quinoline-1,3-dione 7a

    22. Cs-0027701

    23. Ft-0729441

    24. E98800

    25. Caspase-3 Inhibitor Vii - Cas 745046-84-8

    26. Brd-k64402243-001-01-1

    27. Q27164850

    28. 2-(4-methyl-8-(morpholinosulfonyl)-1,3-dioxo-1h-pyrrolo[3,4-c]quinolin-2(3h)-yl)ethyl Acetate

    29. 2-[4-methyl-8-(morpholin-4-ylsulfon Yl)-1,3-dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]quinolin-2-yl]ethyl Acetate

    30. 2-[4-methyl-8-(morpholinosulfonyl)-1,3-dioxo-1,3-dihydro-2h-pyrrolo[3,4-c]quinolin-2-yl]ethyl Acetate

    31. 2-[7-methyl-12-(morpholine-4-sulfonyl)-3,5-dioxo-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaen-4-yl]ethyl Acetate

    32. 4-[[2-[2-(acetyloxy)ethyl]-2,3-dihydro-4-methyl-1,3-dioxo-1h-pyrrolo[3,4-c]quinolin-8-yl]sulfonyl]-morpholine

    33. Acetic Acid 2-[4-methyl-8-(4-morpholinylsulfonyl)-1,3-dioxo-2-pyrrolo[3,4-c]quinolinyl]ethyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 447.5 g/mol
    Molecular Formula C20H21N3O7S
    XLogP30.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count6
    Exact Mass447.11002119 g/mol
    Monoisotopic Mass447.11002119 g/mol
    Topological Polar Surface Area132 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity836
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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