[(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

C24H23FN4O3S — CID 54666316

IUPAC[(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
SMILESCn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C#Cc5ccc(F)cc5)cc4[C@@H]32)c1
InChIInChI=1S/C24H23FN4O3S/c1-28-13-23(26-15-28)33(31,32)29-11-10-19-22(14-30)27-21-9-6-17(12-20(21)24(19)29)3-2-16-4-7-18(25)8-5-16/h4-9,12-13,15,19,22,24,27,30H,10-11,14H2,1H3/t19-,22+,24-/m1/s1
InChIKeyWCEOOKHJDJOOJO-WNOPAQSVSA-N
MW466.54 g/mol
LogP2.50
Rot. Bonds3

About [(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

[(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 (PubChem CID 54666316) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54666316
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name[(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
SMILESCn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C#Cc5ccc(F)cc5)cc4[C@@H]32)c1
InChIInChI=1S/C24H23FN4O3S/c1-28-13-23(26-15-28)33(31,32)29-11-10-19-22(14-30)27-21-9-6-17(12-20(21)24(19)29)3-2-16-4-7-18(25)8-5-16/h4-9,12-13,15,19,22,24,27,30H,10-11,14H2,1H3/t19-,22+,24-/m1/s1
InChIKeyWCEOOKHJDJOOJO-WNOPAQSVSA-N
XLogP2.50
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(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
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
[(3aS,4R,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 134829629
[(3aS,4S,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666076
1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
CID 54664947
[(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
[(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
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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C#Cc5ccc(F)cc5)cc4[C@@H]32)c1.
What is the InChIKey of [(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?
The InChIKey is WCEOOKHJDJOOJO-WNOPAQSVSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-28-13-23(26-15-28)33(31,32)29-11-10-19-22(14-30)27-21-9-6-17(12-20(21)24(19)29)3-2-16-4-7-18(25)8-5-16/h4-9,12-13,15,19,22,24,27,30H,10-11,14H2,1H3/t19-,22+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 466.54 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54666316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).