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

C21H19Cl2NO2 — CID 7182293

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

ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 7182293) has the molecular formula C21H19Cl2NO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 7182293
• Molecular Formula: C21H19Cl2NO2
• Molecular Weight: 388.29 g/mol
• Exact Mass: 387.08
• IUPAC Name: ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
• InChI: InChI=1S/C21H19Cl2NO2/c1-2-26-21(25)12-6-9-19-17(10-12)14-4-3-5-15(14)20(24-19)16-8-7-13(22)11-18(16)23/h3-4,6-11,14-15,20,24H,2,5H2,1H3/t14-,15-,20-/m1/s1
• InChIKey: CUZQOORVLPUEMQ-STXHMFSFSA-N
• XLogP: 6.00
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.29
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 7182293) is ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

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

The canonical SMILES for ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2.

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

The InChIKey is CUZQOORVLPUEMQ-STXHMFSFSA-N. The full InChI is InChI=1S/C21H19Cl2NO2/c1-2-26-21(25)12-6-9-19-17(10-12)14-4-3-5-15(14)20(24-19)16-8-7-13(22)11-18(16)23/h3-4,6-11,14-15,20,24H,2,5H2,1H3/t14-,15-,20-/m1/s1.

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

ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 388.29 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 7182293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).