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

C20H17Cl2NO2 — CID 92664459

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

(3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 92664459) has the molecular formula C20H17Cl2NO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
• PubChem CID: 92664459
• Molecular Formula: C20H17Cl2NO2
• Molecular Weight: 374.27 g/mol
• Exact Mass: 373.06
• IUPAC Name: (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
• SMILES: Cc1ccc(C(=O)O)c2c1N[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CC=C[C@H]21
• InChI: InChI=1S/C20H17Cl2NO2/c1-10-5-7-14(20(24)25)17-12-3-2-4-13(12)19(23-18(10)17)11-6-8-15(21)16(22)9-11/h2-3,5-9,12-13,19,23H,4H2,1H3,(H,24,25)/t12-,13-,19+/m0/s1
• InChIKey: MNMYYNHXTHZUFW-WTOJCKNJSA-N
• XLogP: 5.83
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.27
LogP ≤ 5	5.83
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 (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The IUPAC name of (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 92664459) is (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

What is the SMILES notation for (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The canonical SMILES for (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is Cc1ccc(C(=O)O)c2c1N[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CC=C[C@H]21.

What is the InChIKey of (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

The InChIKey is MNMYYNHXTHZUFW-WTOJCKNJSA-N. The full InChI is InChI=1S/C20H17Cl2NO2/c1-10-5-7-14(20(24)25)17-12-3-2-4-13(12)19(23-18(10)17)11-6-8-15(21)16(22)9-11/h2-3,5-9,12-13,19,23H,4H2,1H3,(H,24,25)/t12-,13-,19+/m0/s1.

What are the key properties of (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?

(3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 374.27 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 92664459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).