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

C27H24ClN3O3 — CID 17240496

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

4-(2-chloro-5-nitrophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17240496) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-nitrophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17240496
• Molecular Formula: C27H24ClN3O3
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.15
• IUPAC Name: 4-(2-chloro-5-nitrophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc3c2NC(c2cc([N+](=O)[O-])ccc2Cl)C2CC=CC32)cc1C
• InChI: InChI=1S/C27H24ClN3O3/c1-15-9-10-17(13-16(15)2)29-27(32)22-8-4-7-20-19-5-3-6-21(19)26(30-25(20)22)23-14-18(31(33)34)11-12-24(23)28/h3-5,7-14,19,21,26,30H,6H2,1-2H3,(H,29,32)
• InChIKey: BOQLBJAPQJGSTK-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
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-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(2-chloro-5-nitrophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17240496) is 4-(2-chloro-5-nitrophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for 4-(2-chloro-5-nitrophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is Cc1ccc(NC(=O)c2cccc3c2NC(c2cc([N+](=O)[O-])ccc2Cl)C2CC=CC32)cc1C.

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

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

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

4-(2-chloro-5-nitrophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-nitrophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17240496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).