(3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one

C26H28ClNO — CID 160959338

IUPAC(3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one
SMILESCC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2cnc3ccccc3c2)CC1
InChIInChI=1S/C26H28ClNO/c1-2-18(16-26(29)21-11-13-24(27)14-12-21)19-7-9-20(10-8-19)23-15-22-5-3-4-6-25(22)28-17-23/h3-6,11-15,17-20H,2,7-10,16H2,1H3/t18-,19?,20?/m0/s1
InChIKeyFINDMGWQLGNWAD-HDYDNRTBSA-N
MW405.97 g/mol
LogP7.46
Rot. Bonds6

About (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one

(3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one (PubChem CID 160959338) has the molecular formula C26H28ClNO and a molecular weight of 405.97 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one
PubChem CID160959338
Molecular FormulaC26H28ClNO
Molecular Weight405.97 g/mol
Exact Mass405.19
IUPAC Name(3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one
SMILESCC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2cnc3ccccc3c2)CC1
InChIInChI=1S/C26H28ClNO/c1-2-18(16-26(29)21-11-13-24(27)14-12-21)19-7-9-20(10-8-19)23-15-22-5-3-4-6-25(22)28-17-23/h3-6,11-15,17-20H,2,7-10,16H2,1H3/t18-,19?,20?/m0/s1
InChIKeyFINDMGWQLGNWAD-HDYDNRTBSA-N
XLogP7.46
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one (CID 160959338) is (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one is CC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2cnc3ccccc3c2)CC1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one?
The InChIKey is FINDMGWQLGNWAD-HDYDNRTBSA-N. The full InChI is InChI=1S/C26H28ClNO/c1-2-18(16-26(29)21-11-13-24(27)14-12-21)19-7-9-20(10-8-19)23-15-22-5-3-4-6-25(22)28-17-23/h3-6,11-15,17-20H,2,7-10,16H2,1H3/t18-,19?,20?/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one?
(3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one has a molecular weight of 405.97 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-(4-quinolin-3-ylcyclohexyl)pentan-1-one is sourced from PubChem (CID 160959338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).