(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19Cl2N — CID 126157373

About (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126157373) has the molecular formula C20H19Cl2N and a molecular weight of 344.29 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126157373
• Molecular Formula: C20H19Cl2N
• Molecular Weight: 344.29 g/mol
• Exact Mass: 343.09
• IUPAC Name: (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Cl)c1Cl)N2
• InChI: InChI=1S/C20H19Cl2N/c1-2-12-9-10-18-16(11-12)13-5-3-6-14(13)20(23-18)15-7-4-8-17(21)19(15)22/h3-5,7-11,13-14,20,23H,2,6H2,1H3/t13-,14+,20+/m1/s1
• InChIKey: ABXYIXFQCGWGNI-CKNLXJGOSA-N
• XLogP: 6.38
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.29
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126157373) is (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Cl)c1Cl)N2.

What is the InChIKey of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is ABXYIXFQCGWGNI-CKNLXJGOSA-N. The full InChI is InChI=1S/C20H19Cl2N/c1-2-12-9-10-18-16(11-12)13-5-3-6-14(13)20(23-18)15-7-4-8-17(21)19(15)22/h3-5,7-11,13-14,20,23H,2,6H2,1H3/t13-,14+,20+/m1/s1.

What are the key properties of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 344.29 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126157373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).