[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C25H25FN2O4S — CID 54665414

IUPAC[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N[C@@H]3CO)cc1
InChIInChI=1S/C25H25FN2O4S/c1-32-17-7-9-18(10-8-17)33(30,31)28-13-12-20-24(15-29)27-23-11-6-16(14-21(23)25(20)28)19-4-2-3-5-22(19)26/h2-11,14,20,24-25,27,29H,12-13,15H2,1H3/t20-,24+,25-/m0/s1
InChIKeyHNOQQFKVSAASTK-AMDXRBSFSA-N
MW468.55 g/mol
LogP4.04
Rot. Bonds5

About [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665414) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665414
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N[C@@H]3CO)cc1
InChIInChI=1S/C25H25FN2O4S/c1-32-17-7-9-18(10-8-17)33(30,31)28-13-12-20-24(15-29)27-23-11-6-16(14-21(23)25(20)28)19-4-2-3-5-22(19)26/h2-11,14,20,24-25,27,29H,12-13,15H2,1H3/t20-,24+,25-/m0/s1
InChIKeyHNOQQFKVSAASTK-AMDXRBSFSA-N
XLogP4.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,4R,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665415
[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665167
[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665396
[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665395
[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666232
[(3aS,4R,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 134829629
[(3aS,4S,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666076
[(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665521
[(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664825
4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665246
[(3aS,4S,9bS)-1-(2-methoxyphenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666156
[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666157

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665414) is [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N[C@@H]3CO)cc1.
What is the InChIKey of [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is HNOQQFKVSAASTK-AMDXRBSFSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-32-17-7-9-18(10-8-17)33(30,31)28-13-12-20-24(15-29)27-23-11-6-16(14-21(23)25(20)28)19-4-2-3-5-22(19)26/h2-11,14,20,24-25,27,29H,12-13,15H2,1H3/t20-,24+,25-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 468.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).