[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C28H23N3O5 — CID 23735800

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 23735800) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 23735800
• Molecular Formula: C28H23N3O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.16
• IUPAC Name: [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
• SMILES: Cc1ccc(NC(=O)C(OC(=O)c2c3c(nc4ccccc24)CCC3)c2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H23N3O5/c1-17-14-15-23(24(16-17)31(34)35)30-27(32)26(18-8-3-2-4-9-18)36-28(33)25-19-10-5-6-12-21(19)29-22-13-7-11-20(22)25/h2-6,8-10,12,14-16,26H,7,11,13H2,1H3,(H,30,32)
• InChIKey: ULXNYOMAZFYVMJ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.48
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 [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 23735800) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is Cc1ccc(NC(=O)C(OC(=O)c2c3c(nc4ccccc24)CCC3)c2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?

The InChIKey is ULXNYOMAZFYVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-17-14-15-23(24(16-17)31(34)35)30-27(32)26(18-8-3-2-4-9-18)36-28(33)25-19-10-5-6-12-21(19)29-22-13-7-11-20(22)25/h2-6,8-10,12,14-16,26H,7,11,13H2,1H3,(H,30,32).

What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 23735800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).