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    Ocedurenone

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    2D Structure
    Also known as: Ocedurenone [inn], Kbp5074, Kbp-5074, L46509378r, 1359969-24-6, 2-chloro-4-((3s,3ar)-3-cyclopentyl-7-((4-hydroxy-1-piperidinyl)carbonyl)-3,3a,4,5-tetrahydro-2h-pyrazolo(3,4-f)quinolin-2-yl)benzonitrile
    Molecular Formula
    C28H30ClN5O2
    Molecular Weight
    504.0  g/mol
    InChI Key
    UXHQLGLGLZKHTC-CUNXSJBXSA-N
    FDA UNII
    L46509378R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(3S,3aR)-3-cyclopentyl-7-(4-hydroxypiperidine-1-carbonyl)-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]-2-chlorobenzonitrile
    2.1.2 InChI
    InChI=1S/C28H30ClN5O2/c29-23-15-19(6-5-18(23)16-30)34-27(17-3-1-2-4-17)22-8-9-24-21(26(22)32-34)7-10-25(31-24)28(36)33-13-11-20(35)12-14-33/h5-7,10,15,17,20,22,27,35H,1-4,8-9,11-14H2/t22-,27-/m0/s1
    2.1.3 InChI Key
    UXHQLGLGLZKHTC-CUNXSJBXSA-N
    2.1.4 Canonical SMILES
    C1CCC(C1)C2C3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=N4)C(=O)N6CCC(CC6)O
    2.1.5 Isomeric SMILES
    C1CCC(C1)[C@H]2[C@H]3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=N4)C(=O)N6CCC(CC6)O
    2.2 Other Identifiers
    2.2.1 UNII
    L46509378R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-((3s,3as)-3-cyclopentyl-7-(4-hydroxypiperidine-1-carbonyl)-3,3a,4,5-tetrahydropyrazolo(3,4-f)quinolin-2-yl)-2-chlorobenzonitrile

    2. Kbp-5074

    2.3.2 Depositor-Supplied Synonyms

    1. Ocedurenone [inn]

    2. Kbp5074

    3. Kbp-5074

    4. L46509378r

    5. 1359969-24-6

    6. 2-chloro-4-((3s,3ar)-3-cyclopentyl-7-((4-hydroxy-1-piperidinyl)carbonyl)-3,3a,4,5-tetrahydro-2h-pyrazolo(3,4-f)quinolin-2-yl)benzonitrile

    7. Benzonitrile, 2-chloro-4-((3s,3ar)-3-cyclopentyl-3,3a,4,5-tetrahydro-7-((4-hydroxy-1-piperidinyl)carbonyl)-2h-pyrazolo(3,4-f)quinolin-2-yl)-

    8. Schembl15048760

    9. Gtpl12040

    10. Unii-l46509378r

    11. Example 12 [us9468635b2]

    12. Hy-132827

    13. Cs-0204111

    14. 4-[(3s,3ar)-3-cyclopentyl-7-(4-hydroxypiperidine-1-carbonyl)-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]-2-chlorobenzonitrile

    2.4 Create Date
    2014-07-14
    3 Chemical and Physical Properties
    Molecular Weight 504.0 g/mol
    Molecular Formula C28H30ClN5O2
    XLogP34.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area92.8
    Heavy Atom Count36
    Formal Charge0
    Complexity905
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1