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

C27H24ClN3O3 — CID 17240539

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

4-(2-chloro-5-nitrophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17240539) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-nitrophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17240539
• Molecular Formula: C27H24ClN3O3
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.15
• IUPAC Name: 4-(2-chloro-5-nitrophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCN(C(=O)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1Cl)C1CC=CC21)c1ccccc1
• InChI: InChI=1S/C27H24ClN3O3/c1-2-30(17-8-4-3-5-9-17)27(32)22-13-7-12-20-19-10-6-11-21(19)26(29-25(20)22)23-16-18(31(33)34)14-15-24(23)28/h3-10,12-16,19,21,26,29H,2,11H2,1H3
• InChIKey: HSZZYMFOGSYXEI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2-chloro-5-nitrophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17240539) is 4-(2-chloro-5-nitrophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for 4-(2-chloro-5-nitrophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCN(C(=O)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1Cl)C1CC=CC21)c1ccccc1.

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

The InChIKey is HSZZYMFOGSYXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-2-30(17-8-4-3-5-9-17)27(32)22-13-7-12-20-19-10-6-11-21(19)26(29-25(20)22)23-16-18(31(33)34)14-15-24(23)28/h3-10,12-16,19,21,26,29H,2,11H2,1H3.

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

4-(2-chloro-5-nitrophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-nitrophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17240539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).