cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H30N2O5 — CID 2863191

About cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863191) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2863191
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C29H30N2O5/c1-18-26(29(33)36-23-13-6-3-7-14-23)27(20-11-8-12-22(15-20)31(34)35)28-24(30-18)16-21(17-25(28)32)19-9-4-2-5-10-19/h2,4-5,8-12,15,21,23,27,30H,3,6-7,13-14,16-17H2,1H3
• InChIKey: TYADCZUONSYQFA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863191) is cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(c3ccccc3)CC2=O)N1.

What is the InChIKey of cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is TYADCZUONSYQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-18-26(29(33)36-23-13-6-3-7-14-23)27(20-11-8-12-22(15-20)31(34)35)28-24(30-18)16-21(17-25(28)32)19-9-4-2-5-10-19/h2,4-5,8-12,15,21,23,27,30H,3,6-7,13-14,16-17H2,1H3.

What are the key properties of cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).