[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

C26H27FN2O4S — CID 54664991

IUPAC[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@@H]32)cc1
InChIInChI=1S/C26H27FN2O4S/c1-28-24-12-5-18(17-3-6-19(27)7-4-17)15-23(24)26-22(25(28)16-30)13-14-29(26)34(31,32)21-10-8-20(33-2)9-11-21/h3-12,15,22,25-26,30H,13-14,16H2,1-2H3/t22-,25+,26-/m1/s1
InChIKeyPQJWBSIFBZYFSG-ZSQFBXSQSA-N
MW482.58 g/mol
LogP4.06
Rot. Bonds5

About [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54664991) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54664991
Molecular FormulaC26H27FN2O4S
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC Name[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@@H]32)cc1
InChIInChI=1S/C26H27FN2O4S/c1-28-24-12-5-18(17-3-6-19(27)7-4-17)15-23(24)26-22(25(28)16-30)13-14-29(26)34(31,32)21-10-8-20(33-2)9-11-21/h3-12,15,22,25-26,30H,13-14,16H2,1-2H3/t22-,25+,26-/m1/s1
InChIKeyPQJWBSIFBZYFSG-ZSQFBXSQSA-N
XLogP4.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54664991) is [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(F)cc5)cc4[C@@H]32)cc1.
What is the InChIKey of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is PQJWBSIFBZYFSG-ZSQFBXSQSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-28-24-12-5-18(17-3-6-19(27)7-4-17)15-23(24)26-22(25(28)16-30)13-14-29(26)34(31,32)21-10-8-20(33-2)9-11-21/h3-12,15,22,25-26,30H,13-14,16H2,1-2H3/t22-,25+,26-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 482.58 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54664991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).