4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one

C20H21ClN2O — CID 14547101

IUPAC4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one
SMILESCC1(C)CC(=O)c2c(nc(Nc3cccc(Cl)c3)c3c2CCC3)C1
InChIInChI=1S/C20H21ClN2O/c1-20(2)10-16-18(17(24)11-20)14-7-4-8-15(14)19(23-16)22-13-6-3-5-12(21)9-13/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,22,23)
InChIKeyJZCRHCYAZKVXAV-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.12
Rot. Bonds2

About 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one

4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one (PubChem CID 14547101) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one.

Molecular Properties

Compound Name4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one
PubChem CID14547101
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one
SMILESCC1(C)CC(=O)c2c(nc(Nc3cccc(Cl)c3)c3c2CCC3)C1
InChIInChI=1S/C20H21ClN2O/c1-20(2)10-16-18(17(24)11-20)14-7-4-8-15(14)19(23-16)22-13-6-3-5-12(21)9-13/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,22,23)
InChIKeyJZCRHCYAZKVXAV-UHFFFAOYSA-N
XLogP5.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-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 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one?
The IUPAC name of 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one (CID 14547101) is 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one.
What is the SMILES notation for 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one?
The canonical SMILES for 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one is CC1(C)CC(=O)c2c(nc(Nc3cccc(Cl)c3)c3c2CCC3)C1.
What is the InChIKey of 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one?
The InChIKey is JZCRHCYAZKVXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-20(2)10-16-18(17(24)11-20)14-7-4-8-15(14)19(23-16)22-13-6-3-5-12(21)9-13/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,22,23).
What are the key properties of 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one?
4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one has a molecular weight of 340.85 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-7,7-dimethyl-2,3,6,8-tetrahydro-1H-cyclopenta[c]quinolin-9-one is sourced from PubChem (CID 14547101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).