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 Formula	C₂₀H₃₅NO₂
Molecular Weight	321.5 g/mol
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	321.266779359 g/mol
Monoisotopic Mass	321.266779359 g/mol
Topological Polar Surface Area	66.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	465
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AQX 1125

AQX 1125

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