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    AQX 1125

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 782487-28-9, Aqx-1125, Aqx-1125 free base, Rosiptor [usan], (1s,3s,4r)-4-[(3as,4r,5s,7as)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2h-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol, 6r5034f862
    Molecular Formula
    C20H35NO2
    Molecular Weight
    321.5  g/mol
    InChI Key
    MDEJTPWQNNMAQF-BVMLLJBZSA-N
    FDA UNII
    6R5034F862
    AQX-1125 has been used in trials studying the treatment of COPD, Atopic Dermatitis, Interstitial Cystitis, and Bladder Pain Syndrome.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
    2.1.2 InChI
    InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1
    2.1.3 InChI Key
    MDEJTPWQNNMAQF-BVMLLJBZSA-N
    2.1.4 Canonical SMILES
    CC1(CCC(CC1CO)O)C2CCC3(C(C2CN)CCC3=C)C
    2.1.5 Isomeric SMILES
    C[C@@]1(CC[C@@H](C[C@@H]1CO)O)[C@H]2CC[C@]3([C@H]([C@@H]2CN)CCC3=C)C
    2.2 Other Identifiers
    2.2.1 UNII
    6R5034F862
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (1s,3s,4r)-4-((3as,4r,5s,7as)-4-(aminomethyl)-7a-methyl-1-methylidene-octahydro-1h-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol Acetic Acid Salt

    2. 4-(4-(aminomethyl)-7a-methyl-1-methylideneoctahydro-1h-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

    3. Aqx-1125

    2.3.2 Depositor-Supplied Synonyms

    1. 782487-28-9

    2. Aqx-1125

    3. Aqx-1125 Free Base

    4. Rosiptor [usan]

    5. (1s,3s,4r)-4-[(3as,4r,5s,7as)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2h-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

    6. 6r5034f862

    7. Unii-6r5034f862

    8. Rosiptor (usan/inn)

    9. Rosiptor [inn]

    10. Rosiptor [who-dd]

    11. Gtpl9249

    12. Chembl3989954

    13. Schembl16055992

    14. Aqx1125

    15. Aqx 1125

    16. Aqx-1125aqx-1125

    17. Db13012

    18. Ac-30923

    19. Hy-109011

    20. Cs-0030509

    21. D11275

    22. A902928

    23. Q27074488

    24. 7-amino-17-methylidene-6,7-seco-5.alpha.-androstane-3.beta.,6-diol

    25. (1s,3s,4r)-4-((3as,4r,5s,7as)-4-(aminomethyl)-7a-methyl-1- Methyleneoctahydro -1h - Inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexanol

    26. (1s,3s,4r)-4-((3as,4r,5s,7as)-4-(aminomethyl)-7a-methyl-1-methyleneoctahydro-1h-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexanol

    27. Cyclohexanemethanol, 2-((3as,4r,5s,7as)-4-(aminomethyl)octahydro-7a-methyl-1-methylene-1h-inden-5-yl)-5-hydroxy-2-methyl-, (1s,2r,5s)-

    28. Rosiptor; Aqx-1125; Aqx 1125; Aqx1125;(1s,3s,4r)-4-((3as,4r,5s,7as)-4-(aminomethyl)-7a-methyl-1-methyleneoctahydro-1h-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

    2.4 Create Date
    2014-08-25
    3 Chemical and Physical Properties
    Molecular Weight 321.5 g/mol
    Molecular Formula C20H35NO2
    XLogP33
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass321.266779359 g/mol
    Monoisotopic Mass321.266779359 g/mol
    Topological Polar Surface Area66.5 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity465
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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