[(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C28H28N2O4S — CID 54665938

IUPAC[(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3)cc1
InChIInChI=1S/C28H28N2O4S/c1-19-5-3-4-6-27(19)35(32,33)30-16-15-23-26(18-31)29-25-14-11-21(17-24(25)28(23)30)8-7-20-9-12-22(34-2)13-10-20/h3-6,9-14,17,23,26,28-29,31H,15-16,18H2,1-2H3/t23-,26+,28-/m1/s1
InChIKeyVYQURDXXTCLBOR-RXWNPYQGSA-N
MW488.61 g/mol
LogP3.94
Rot. Bonds4

About [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665938) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665938
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name[(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3)cc1
InChIInChI=1S/C28H28N2O4S/c1-19-5-3-4-6-27(19)35(32,33)30-16-15-23-26(18-31)29-25-14-11-21(17-24(25)28(23)30)8-7-20-9-12-22(34-2)13-10-20/h3-6,9-14,17,23,26,28-29,31H,15-16,18H2,1-2H3/t23-,26+,28-/m1/s1
InChIKeyVYQURDXXTCLBOR-RXWNPYQGSA-N
XLogP3.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-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

[(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-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666070
[(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
[(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
[(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)-8-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665167
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54666129
[(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,4R,9bR)-8-[2-(4-fluorophenyl)ethynyl]-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666316
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665938) is [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3)cc1.
What is the InChIKey of [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is VYQURDXXTCLBOR-RXWNPYQGSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-19-5-3-4-6-27(19)35(32,33)30-16-15-23-26(18-31)29-25-14-11-21(17-24(25)28(23)30)8-7-20-9-12-22(34-2)13-10-20/h3-6,9-14,17,23,26,28-29,31H,15-16,18H2,1-2H3/t23-,26+,28-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 488.61 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).