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

C26H27FN2O4S — CID 134829800

IUPAC[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)N(C)c3ccc(-c4ccccc4F)cc3[C@H]21
InChIInChI=1S/C26H27FN2O4S/c1-28-22-12-11-17(18-7-3-4-8-21(18)27)15-20(22)26-19(23(28)16-30)13-14-29(26)34(31,32)25-10-6-5-9-24(25)33-2/h3-12,15,19,23,26,30H,13-14,16H2,1-2H3/t19-,23+,26-/m0/s1
InChIKeyYFYUTUPGBXPAJX-CNPGNWEMSA-N
MW482.58 g/mol
LogP4.06
Rot. Bonds5

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

[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 134829800) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID134829800
Molecular FormulaC26H27FN2O4S
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC Name[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)N(C)c3ccc(-c4ccccc4F)cc3[C@H]21
InChIInChI=1S/C26H27FN2O4S/c1-28-22-12-11-17(18-7-3-4-8-21(18)27)15-20(22)26-19(23(28)16-30)13-14-29(26)34(31,32)25-10-6-5-9-24(25)33-2/h3-12,15,19,23,26,30H,13-14,16H2,1-2H3/t19-,23+,26-/m0/s1
InChIKeyYFYUTUPGBXPAJX-CNPGNWEMSA-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 [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-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 [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (CID 134829800) is [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is COc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)N(C)c3ccc(-c4ccccc4F)cc3[C@H]21.
What is the InChIKey of [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is YFYUTUPGBXPAJX-CNPGNWEMSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-28-22-12-11-17(18-7-3-4-8-21(18)27)15-20(22)26-19(23(28)16-30)13-14-29(26)34(31,32)25-10-6-5-9-24(25)33-2/h3-12,15,19,23,26,30H,13-14,16H2,1-2H3/t19-,23+,26-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-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 [(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 134829800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).