4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

C26H25N3O4S — CID 54665246

IUPAC4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCOc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)c1
InChIInChI=1S/C26H25N3O4S/c1-33-20-3-2-4-21(14-20)34(31,32)29-12-11-22-25(16-30)28-24-10-9-19(13-23(24)26(22)29)18-7-5-17(15-27)6-8-18/h2-10,13-14,22,25-26,28,30H,11-12,16H2,1H3/t22-,25-,26-/m1/s1
InChIKeyXUASMCDFJGQWOT-DNRSQYFGSA-N
MW475.57 g/mol
LogP3.77
Rot. Bonds5

About 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54665246) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54665246
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCOc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)c1
InChIInChI=1S/C26H25N3O4S/c1-33-20-3-2-4-21(14-20)34(31,32)29-12-11-22-25(16-30)28-24-10-9-19(13-23(24)26(22)29)18-7-5-17(15-27)6-8-18/h2-10,13-14,22,25-26,28,30H,11-12,16H2,1H3/t22-,25-,26-/m1/s1
InChIKeyXUASMCDFJGQWOT-DNRSQYFGSA-N
XLogP3.77
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile with MolForge

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Related Compounds

4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665632
[(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
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)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664825
[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665395
[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665396
[(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
[(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54665246) is 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)c1.
What is the InChIKey of 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is XUASMCDFJGQWOT-DNRSQYFGSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-33-20-3-2-4-21(14-20)34(31,32)29-12-11-22-25(16-30)28-24-10-9-19(13-23(24)26(22)29)18-7-5-17(15-27)6-8-18/h2-10,13-14,22,25-26,28,30H,11-12,16H2,1H3/t22-,25-,26-/m1/s1.
What are the key properties of 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 475.57 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54665246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).