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

C25H26ClN3O3 — CID 17240467

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

4-(2-chloro-5-nitrophenyl)-N-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17240467) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenyl)-N-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-nitrophenyl)-N-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17240467
• Molecular Formula: C25H26ClN3O3
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.17
• IUPAC Name: 4-(2-chloro-5-nitrophenyl)-N-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: O=C(NC1CCCCC1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1Cl)C1CC=CC21
• InChI: InChI=1S/C25H26ClN3O3/c26-22-13-12-16(29(31)32)14-21(22)24-19-9-4-8-17(19)18-10-5-11-20(23(18)28-24)25(30)27-15-6-2-1-3-7-15/h4-5,8,10-15,17,19,24,28H,1-3,6-7,9H2,(H,27,30)
• InChIKey: NAOLKWSNUNFWDD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	6.14
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-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(2-chloro-5-nitrophenyl)-N-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17240467) is 4-(2-chloro-5-nitrophenyl)-N-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for 4-(2-chloro-5-nitrophenyl)-N-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is O=C(NC1CCCCC1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1Cl)C1CC=CC21.

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

The InChIKey is NAOLKWSNUNFWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c26-22-13-12-16(29(31)32)14-21(22)24-19-9-4-8-17(19)18-10-5-11-20(23(18)28-24)25(30)27-15-6-2-1-3-7-15/h4-5,8,10-15,17,19,24,28H,1-3,6-7,9H2,(H,27,30).

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

4-(2-chloro-5-nitrophenyl)-N-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 6.14, 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-cyclohexyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17240467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).