4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C27H24Cl2N2O — CID 17243119

About 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17243119) has the molecular formula C27H24Cl2N2O and a molecular weight of 463.41 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17243119
• Molecular Formula: C27H24Cl2N2O
• Molecular Weight: 463.41 g/mol
• Exact Mass: 462.13
• IUPAC Name: 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2)c1ccccc1
• InChI: InChI=1S/C27H24Cl2N2O/c1-2-31(18-8-4-3-5-9-18)27(32)17-14-15-24-21(16-17)19-10-6-11-20(19)26(30-24)25-22(28)12-7-13-23(25)29/h3-10,12-16,19-20,26,30H,2,11H2,1H3
• InChIKey: CYMMAGQCPIOKRX-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
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 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17243119) is 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2)c1ccccc1.

What is the InChIKey of 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is CYMMAGQCPIOKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O/c1-2-31(18-8-4-3-5-9-18)27(32)17-14-15-24-21(16-17)19-10-6-11-20(19)26(30-24)25-22(28)12-7-13-23(25)29/h3-10,12-16,19-20,26,30H,2,11H2,1H3.

What are the key properties of 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17243119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).