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

C25H29FN2O2 — CID 54665890

IUPAC[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCCC2)[C@H]1CO
InChIInChI=1S/C25H29FN2O2/c1-27-22-10-9-18(17-7-4-8-19(26)13-17)14-21(22)24-20(23(27)15-29)11-12-28(24)25(30)16-5-2-3-6-16/h4,7-10,13-14,16,20,23-24,29H,2-3,5-6,11-12,15H2,1H3/t20-,23-,24-/m1/s1
InChIKeyWWYFAIVXZSSBQR-AGILITTLSA-N
MW408.52 g/mol
LogP4.38
Rot. Bonds3

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

[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone (PubChem CID 54665890) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone
PubChem CID54665890
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCCC2)[C@H]1CO
InChIInChI=1S/C25H29FN2O2/c1-27-22-10-9-18(17-7-4-8-19(26)13-17)14-21(22)24-20(23(27)15-29)11-12-28(24)25(30)16-5-2-3-6-16/h4,7-10,13-14,16,20,23-24,29H,2-3,5-6,11-12,15H2,1H3/t20-,23-,24-/m1/s1
InChIKeyWWYFAIVXZSSBQR-AGILITTLSA-N
XLogP4.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 54666261
[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 134829866
[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
CID 134829710
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 54665546
(3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665474
4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54666299
(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665829
[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54666141
1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 71760232
(3aR,4R,9bS)-8-(2-fluorophenyl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665887
(3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665179
[(3aS,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
CID 54665062

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone (CID 54665890) is [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone is CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCCC2)[C@H]1CO.
What is the InChIKey of [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone?
The InChIKey is WWYFAIVXZSSBQR-AGILITTLSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-27-22-10-9-18(17-7-4-8-19(26)13-17)14-21(22)24-20(23(27)15-29)11-12-28(24)25(30)16-5-2-3-6-16/h4,7-10,13-14,16,20,23-24,29H,2-3,5-6,11-12,15H2,1H3/t20-,23-,24-/m1/s1.
What are the key properties of [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone?
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone has a molecular weight of 408.52 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 54665890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).