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

C22H26N2O3S — CID 139032581

IUPAC[(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCC=Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)N2
InChIInChI=1S/C22H26N2O3S/c1-3-4-16-7-10-20-19(13-16)22-18(21(14-25)23-20)11-12-24(22)28(26,27)17-8-5-15(2)6-9-17/h3-10,13,18,21-23,25H,11-12,14H2,1-2H3/t18-,21+,22-/m0/s1
InChIKeyOOFBFCVUWHAFML-BWAGFHJFSA-N
MW398.53 g/mol
LogP3.57
Rot. Bonds4

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

[(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 139032581) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID139032581
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCC=Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)N2
InChIInChI=1S/C22H26N2O3S/c1-3-4-16-7-10-20-19(13-16)22-18(21(14-25)23-20)11-12-24(22)28(26,27)17-8-5-15(2)6-9-17/h3-10,13,18,21-23,25H,11-12,14H2,1-2H3/t18-,21+,22-/m0/s1
InChIKeyOOFBFCVUWHAFML-BWAGFHJFSA-N
XLogP3.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-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

[(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,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
[(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
[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664902
[(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
[(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
4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666070
[(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
[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666028
[(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)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 139032581) is [(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is CC=Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)N2.
What is the InChIKey of [(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is OOFBFCVUWHAFML-BWAGFHJFSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-4-16-7-10-20-19(13-16)22-18(21(14-25)23-20)11-12-24(22)28(26,27)17-8-5-15(2)6-9-17/h3-10,13,18,21-23,25H,11-12,14H2,1-2H3/t18-,21+,22-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 398.53 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 139032581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).