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    Sunobinop

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Sunobinop [inn], Sunobinop [usan], Imb-115, Sunobinop [usan:inn], Rsc117957, 1126793-40-5
    Molecular Formula
    C26H33N3O3
    Molecular Weight
    435.6  g/mol
    InChI Key
    COTYYZPYDJKKIS-MCXOOUIESA-N
    FDA UNII
    I1X86U5474
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(1R,5S)-9-[(1S,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C26H33N3O3/c30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20/h1-2,9-10,16-21H,3-8,11-15H2,(H,31,32)/t16-,17-,18-,19+,21?/m0/s1
    2.1.3 InChI Key
    COTYYZPYDJKKIS-MCXOOUIESA-N
    2.1.4 Canonical SMILES
    C1CC2CC(C1)CC(C2)N3C4CCCC3CC(C4)N5C6=CC=CC=C6N=C(C5=O)C(=O)O
    2.1.5 Isomeric SMILES
    C1C[C@H]2C[C@H](C1)CC(C2)N3[C@@H]4CCC[C@H]3CC(C4)N5C6=CC=CC=C6N=C(C5=O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    I1X86U5474
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Sunobinop [inn]

    2. Sunobinop [usan]

    3. Imb-115

    4. Sunobinop [usan:inn]

    5. Rsc117957

    6. 1126793-40-5

    7. V117957

    8. I1x86u5474

    9. Unii-i1x86u5474

    10. V-117957

    11. Who 11537

    12. 2-quinoxalinecarboxylic Acid, 4-((3-endo)-9-(3-exo)-bicyclo(3.3.1)non-3-yl-9-azabicyclo(3.3.1)non-3-yl)-3,4-dihydro-3-oxo-

    13. 4-((1r,1'r,3r,3'r,5s,5's)-9'-aza(3,9'- Bi(bicyclo(3.3.1)nonan))-3'-yl)-3-oxo-3,4- Dihydroquinoxaline-2-carboxylic Acid

    14. 4-[(1r,5s)-9-[(1s,5s)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic Acid

    15. Imb115

    16. Rsc-117957

    17. Da-78117

    2.4 Create Date
    2021-02-25
    3 Chemical and Physical Properties
    Molecular Weight 435.6 g/mol
    Molecular Formula C26H33N3O3
    XLogP33.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area73.2
    Heavy Atom Count32
    Formal Charge0
    Complexity771
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1