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

C26H24FN3O3S — CID 54666198

IUPAC4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO
InChIInChI=1S/C26H24FN3O3S/c1-29-24-10-9-19(18-7-5-17(15-28)6-8-18)13-23(24)26-22(25(29)16-31)11-12-30(26)34(32,33)21-4-2-3-20(27)14-21/h2-10,13-14,22,25-26,31H,11-12,16H2,1H3/t22-,25+,26-/m0/s1
InChIKeyWSIUBBVGRPFOOV-DFCKQENNSA-N
MW477.56 g/mol
LogP3.93
Rot. Bonds4

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

4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54666198) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54666198
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Name4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO
InChIInChI=1S/C26H24FN3O3S/c1-29-24-10-9-19(18-7-5-17(15-28)6-8-18)13-23(24)26-22(25(29)16-31)11-12-30(26)34(32,33)21-4-2-3-20(27)14-21/h2-10,13-14,22,25-26,31H,11-12,16H2,1H3/t22-,25+,26-/m0/s1
InChIKeyWSIUBBVGRPFOOV-DFCKQENNSA-N
XLogP3.93
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile with MolForge

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Related Compounds

((3aR,4R,9bR)-8-(2-Fluorophenyl)-1-tosyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl)methanol
CID 54666326
[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665297
[(3aR,4S,9bR)-8-(cyclohexen-1-yl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665605
4-[(3aR,4S,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666200
[(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666318
[(3aR,4S,9bR)-1-(2-methylphenyl)sulfonyl-8-[(E)-prop-1-enyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 60193347
4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54664831
3-[(3aS,4S,9bS)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54664857
3-[(3aS,4R,9bS)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54664858
3-[(3aR,4S,9bR)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54664860
[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664940
3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665002

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54666198) is 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO.
What is the InChIKey of 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is WSIUBBVGRPFOOV-DFCKQENNSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-29-24-10-9-19(18-7-5-17(15-28)6-8-18)13-23(24)26-22(25(29)16-31)11-12-30(26)34(32,33)21-4-2-3-20(27)14-21/h2-10,13-14,22,25-26,31H,11-12,16H2,1H3/t22-,25+,26-/m0/s1.
What are the key properties of 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 477.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54666198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).