Rosiptor
(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
Molecular Identity
Rosiptor
(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
PubChem CID: 76965484
2D Structure
Properties
C20H35NO2
Molecular Formula
321.50
Molecular Weight
g/mol
321.2668
Exact Mass
Da
3
XLogP
Drug-like (Lipinski: < 5)
66.5
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
3
H-Bond Acceptors
465
Complexity
SMILES
Canonical SMILES
SMILES: CC1(CCC(CC1CO)O)C2CCC3(C(C2CN)CCC3=C)CIsomeric SMILES
SMILES: C[C@@]1(CC[C@@H](C[C@@H]1CO)O)[C@H]2CC[C@]3([C@H]([C@@H]2CN)CCC3=C)CSynonyms(20)
rosiptor782487-28-9AQX-1125AQX-1125 free base(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-ol6R5034F862rosiptorum(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-olRefChem:930892(1S,3S,4R)-4-((3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-octahydro-1H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-olRosiptor [USAN]AQX 1125(1S,3S,4R)-4-((3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methyleneoctahydro-1H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexanolUNII-6R5034F862Rosiptor (USAN/INN)
Data from PubChem (NCBI)
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