(4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C20H18ClNO2 — CID 110209052

About (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 110209052) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
• PubChem CID: 110209052
• Molecular Formula: C20H18ClNO2
• Molecular Weight: 339.82 g/mol
• Exact Mass: 339.10
• IUPAC Name: (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
• SMILES: Cc1cccc([C@@H]2Nc3c(Cl)cc(C(=O)O)cc3C3C=CCC32)c1
• InChI: InChI=1S/C20H18ClNO2/c1-11-4-2-5-12(8-11)18-15-7-3-6-14(15)16-9-13(20(23)24)10-17(21)19(16)22-18/h2-6,8-10,14-15,18,22H,7H2,1H3,(H,23,24)/t14?,15?,18-/m0/s1
• InChIKey: WXIRCBZZMUKHCZ-JMLCCBQJSA-N
• XLogP: 5.17
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.82
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The IUPAC name of (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 110209052) is (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

What is the SMILES notation for (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The canonical SMILES for (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is Cc1cccc([C@@H]2Nc3c(Cl)cc(C(=O)O)cc3C3C=CCC32)c1.

What is the InChIKey of (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The InChIKey is WXIRCBZZMUKHCZ-JMLCCBQJSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-11-4-2-5-12(8-11)18-15-7-3-6-14(15)16-9-13(20(23)24)10-17(21)19(16)22-18/h2-6,8-10,14-15,18,22H,7H2,1H3,(H,23,24)/t14?,15?,18-/m0/s1.

What are the key properties of (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

(4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-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 (4R)-6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 110209052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).