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

C22H23FN4O3S — CID 54665426

IUPAC[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccc(F)cc5)cc4[C@@H]32)c1
InChIInChI=1S/C22H23FN4O3S/c1-26-11-21(24-13-26)31(29,30)27-9-8-17-20(12-28)25-19-7-4-15(10-18(19)22(17)27)14-2-5-16(23)6-3-14/h2-7,10-11,13,17,20,22,25,28H,8-9,12H2,1H3/t17-,20+,22-/m1/s1
InChIKeyAZBUNAXNCUDRBG-PIPMEXSNSA-N
MW442.52 g/mol
LogP2.76
Rot. Bonds4

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

[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665426) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665426
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccc(F)cc5)cc4[C@@H]32)c1
InChIInChI=1S/C22H23FN4O3S/c1-26-11-21(24-13-26)31(29,30)27-9-8-17-20(12-28)25-19-7-4-15(10-18(19)22(17)27)14-2-5-16(23)6-3-14/h2-7,10-11,13,17,20,22,25,28H,8-9,12H2,1H3/t17-,20+,22-/m1/s1
InChIKeyAZBUNAXNCUDRBG-PIPMEXSNSA-N
XLogP2.76
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Related Compounds

[(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
4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665019
[(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
[(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-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666028
[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666232
[(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-[(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
1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one
CID 54665710
[(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-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665426) is [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)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-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccc(F)cc5)cc4[C@@H]32)c1.
What is the InChIKey of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is AZBUNAXNCUDRBG-PIPMEXSNSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-26-11-21(24-13-26)31(29,30)27-9-8-17-20(12-28)25-19-7-4-15(10-18(19)22(17)27)14-2-5-16(23)6-3-14/h2-7,10-11,13,17,20,22,25,28H,8-9,12H2,1H3/t17-,20+,22-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 442.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).