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    QP50ESO5RA

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Htl22562, Htl-22562, Htl0022562, Htl-0022562, 2097085-63-5, N-((r)-3-(7-methyl-1h-indazol-5-yl)-1-oxo-1-(((s)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro(piperidine-4,4'-pyrido(2,3-d)(1,3)oxazine)-1-carboxamide
    Molecular Formula
    C40H49N11O5
    Molecular Weight
    763.9  g/mol
    InChI Key
    LIPVCPUZWNTQHV-SAIUNTKASA-N
    FDA UNII
    QP50ESO5RA
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
    2.1.2 InChI
    InChI=1S/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/m1/s1
    2.1.3 InChI Key
    LIPVCPUZWNTQHV-SAIUNTKASA-N
    2.1.4 Canonical SMILES
    CC1=CC(=CC2=C1NN=C2)CC(C(=O)NC(CC3CCNCC3)C(=O)N4CCN(CC4)C5=CC=NC=C5)NC(=O)N6CCC7(CC6)C8=C(NC(=O)O7)N=CC=C8
    2.1.5 Isomeric SMILES
    CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N[C@@H](CC3CCNCC3)C(=O)N4CCN(CC4)C5=CC=NC=C5)NC(=O)N6CCC7(CC6)C8=C(NC(=O)O7)N=CC=C8
    2.2 Other Identifiers
    2.2.1 UNII
    QP50ESO5RA
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Htl22562

    2. Htl-22562

    3. Htl0022562

    4. Htl-0022562

    5. 2097085-63-5

    6. N-((r)-3-(7-methyl-1h-indazol-5-yl)-1-oxo-1-(((s)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro(piperidine-4,4'-pyrido(2,3-d)(1,3)oxazine)-1-carboxamide

    7. Unii-qp50eso5ra

    8. Chembl4635331

    9. Schembl18788046

    10. Gtpl11113

    11. Compound 8 [pmid: 32558564]

    12. Hy-145353

    13. Cs-0371795

    14. Qlq

    2.4 Create Date
    2017-08-04
    3 Chemical and Physical Properties
    Molecular Weight 763.9 g/mol
    Molecular Formula C40H49N11O5
    XLogP32.1
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count9
    Exact Mass763.39181371 g/mol
    Monoisotopic Mass763.39181371 g/mol
    Topological Polar Surface Area190 Ų
    Heavy Atom Count56
    Formal Charge0
    Complexity1380
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1