cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine

C30H35N3O6 — CID 177361187

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

cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine (PubChem CID 177361187) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine.

Molecular Properties

• Compound Name: cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine
• PubChem CID: 177361187
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine
• SMILES: COc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCCC1)C2.Cc1cccc([N+](=O)[O-])n1
• InChI: InChI=1S/C24H29NO4.C6H6N2O2/c1-15-19(24(27)29-17-8-4-3-5-9-17)14-20-21(25-15)12-16(13-22(20)26)18-10-6-7-11-23(18)28-2;1-5-3-2-4-6(7-5)8(9)10/h6-7,10-11,16-17,25H,3-5,8-9,12-14H2,1-2H3;2-4H,1H3
• InChIKey: LCXRMQVXEQRTMJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 120.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine?

The IUPAC name of cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine (CID 177361187) is cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine.

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

The canonical SMILES for cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine is COc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCCC1)C2.Cc1cccc([N+](=O)[O-])n1.

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

The InChIKey is LCXRMQVXEQRTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4.C6H6N2O2/c1-15-19(24(27)29-17-8-4-3-5-9-17)14-20-21(25-15)12-16(13-22(20)26)18-10-6-7-11-23(18)28-2;1-5-3-2-4-6(7-5)8(9)10/h6-7,10-11,16-17,25H,3-5,8-9,12-14H2,1-2H3;2-4H,1H3.

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

cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine has a molecular weight of 533.63 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine is sourced from PubChem (CID 177361187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).