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    CAS 1009119-83-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1009119-83-8, Hcv-in-29, 2-[(2s)-pyrrolidin-2-yl]-5-[4-[4-[2-[(2s)-pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazole;tetrahydrochloride, 4,4'-bis(2-((s)-pyrrolidin-2-yl)-1h-imidazol-5-yl)-1,1'-biphenyl 4hcl, 1h-imidazole, 5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-, hydrochloride (1:4), 2-((2s)-pyrrolidin-2-yl)-5-(4-(4-(2- ((2s)-pyrrolidin-2-yl)-1h-imidazol -5-yl)phenyl)phenyl)-1himidazole tetrahydrochloride
    Molecular Formula
    C26H32Cl4N6
    Molecular Weight
    570.4  g/mol
    InChI Key
    AYOXSBJGFNPGNK-VDUNKYASSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(2S)-pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;tetrahydrochloride
    2.1.2 InChI
    InChI=1S/C26H28N6.4ClH/c1-3-21(27-13-1)25-29-15-23(31-25)19-9-5-17(6-10-19)18-7-11-20(12-8-18)24-16-30-26(32-24)22-4-2-14-28-22;;;;/h5-12,15-16,21-22,27-28H,1-4,13-14H2,(H,29,31)(H,30,32);4*1H/t21-,22-;;;;/m0..../s1
    2.1.3 InChI Key
    AYOXSBJGFNPGNK-VDUNKYASSA-N
    2.1.4 Canonical SMILES
    C1CC(NC1)C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6.Cl.Cl.Cl.Cl
    2.1.5 Isomeric SMILES
    C1C[C@H](NC1)C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6.Cl.Cl.Cl.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1009119-83-8

    2. Hcv-in-29

    3. 2-[(2s)-pyrrolidin-2-yl]-5-[4-[4-[2-[(2s)-pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazole;tetrahydrochloride

    4. 4,4'-bis(2-((s)-pyrrolidin-2-yl)-1h-imidazol-5-yl)-1,1'-biphenyl 4hcl

    5. 1h-imidazole, 5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-, Hydrochloride (1:4)

    6. 2-((2s)-pyrrolidin-2-yl)-5-(4-(4-(2- ((2s)-pyrrolidin-2-yl)-1h-imidazol -5-yl)phenyl)phenyl)-1himidazole Tetrahydrochloride

    7. Ec 807-342-7

    8. Amy8888

    9. Mfcd28404675

    10. Akos027250597

    11. Ac-29069

    12. Ds-11475

    13. Hy-136266

    14. Cs-0121086

    15. A850076

    16. 5,5'-(4,4'-biphenyldiyl)bis{2-[(2s)-2-pyrrolidinyl]-1h-imidazole} Tetrahydrochloride

    17. 5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-1h-imidazole] 4hcl

    18. 5;5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl Hydrochloride

    19. 1h-imidazole, 5,5-[1,1-biphenyl]-4,4-diylbis[2-(2s)-2-pyrrolidinyl-, Hydrochloride (1:4)

    20. 1h-imidazole,5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-, Hydrochloride (1:4)

    21. 1h-imidazole,5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-,hydrochloride (1:4)

    22. 1h-imidazole,5,5,-[1,1,-biphenyl]-4,4\'-diylbis[2-(2s)-2-pyrrolidinyl-,hydrochloride (1:4)

    2.3 Create Date
    2015-09-16
    3 Chemical and Physical Properties
    Molecular Weight 570.4 g/mol
    Molecular Formula C26H32Cl4N6
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass570.141306 g/mol
    Monoisotopic Mass568.144256 g/mol
    Topological Polar Surface Area81.4 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity547
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5