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

C26H28N2O4S — CID 54664825

IUPAC[(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3)c1
InChIInChI=1S/C26H28N2O4S/c1-17-6-3-4-9-25(17)33(30,31)28-13-12-21-24(16-29)27-23-11-10-19(15-22(23)26(21)28)18-7-5-8-20(14-18)32-2/h3-11,14-15,21,24,26-27,29H,12-13,16H2,1-2H3/t21-,24+,26-/m0/s1
InChIKeyRRFOQXNARJTCOZ-NZJKTDFXSA-N
MW464.59 g/mol
LogP4.21
Rot. Bonds5

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

[(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54664825) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is [(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54664825
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name[(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3)c1
InChIInChI=1S/C26H28N2O4S/c1-17-6-3-4-9-25(17)33(30,31)28-13-12-21-24(16-29)27-23-11-10-19(15-22(23)26(21)28)18-7-5-8-20(14-18)32-2/h3-11,14-15,21,24,26-27,29H,12-13,16H2,1-2H3/t21-,24+,26-/m0/s1
InChIKeyRRFOQXNARJTCOZ-NZJKTDFXSA-N
XLogP4.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)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

CID 54666060
CID 54666060
CID 54665142
CID 54665142
CID 22331736
CID 22331736
CID 54664822
CID 54664822
CID 54664824
CID 54664824
CID 54664967
CID 54664967
CID 54664973
CID 54664973
CID 54664974
CID 54664974
CID 54664975
CID 54664975
CID 54664976
CID 54664976
CID 54664977
CID 54664977
CID 54664991
CID 54664991

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(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) is [(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)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-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@@H](CO)N3)c1.
What is the InChIKey of [(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is RRFOQXNARJTCOZ-NZJKTDFXSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-17-6-3-4-9-25(17)33(30,31)28-13-12-21-24(16-29)27-23-11-10-19(15-22(23)26(21)28)18-7-5-8-20(14-18)32-2/h3-11,14-15,21,24,26-27,29H,12-13,16H2,1-2H3/t21-,24+,26-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 464.59 g/mol, XLogP of 4.21, 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-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54664825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).