(4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

C20H18ClNO2 — CID 6624574

IUPAC(4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1Cl)C1CC=CC21
InChIInChI=1S/C20H18ClNO2/c1-11-9-10-15(20(23)24)17-12-6-4-7-13(12)19(22-18(11)17)14-5-2-3-8-16(14)21/h2-6,8-10,12-13,19,22H,7H2,1H3,(H,23,24)/t12?,13?,19-/m0/s1
InChIKeyAYUZAOKWKBOCBY-RMTLACHYSA-N
MW339.82 g/mol
LogP5.17
Rot. Bonds2

About (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

(4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 6624574) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
PubChem CID6624574
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name(4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1Cl)C1CC=CC21
InChIInChI=1S/C20H18ClNO2/c1-11-9-10-15(20(23)24)17-12-6-4-7-13(12)19(22-18(11)17)14-5-2-3-8-16(14)21/h2-6,8-10,12-13,19,22H,7H2,1H3,(H,23,24)/t12?,13?,19-/m0/s1
InChIKeyAYUZAOKWKBOCBY-RMTLACHYSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid 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 (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The IUPAC name of (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 6624574) is (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is Cc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1Cl)C1CC=CC21.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The InChIKey is AYUZAOKWKBOCBY-RMTLACHYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-11-9-10-15(20(23)24)17-12-6-4-7-13(12)19(22-18(11)17)14-5-2-3-8-16(14)21/h2-6,8-10,12-13,19,22H,7H2,1H3,(H,23,24)/t12?,13?,19-/m0/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
(4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 6624574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).