N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide

C26H22N6O6 — CID 136890876

About N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide

N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide (PubChem CID 136890876) has the molecular formula C26H22N6O6 and a molecular weight of 514.50 g/mol. Its IUPAC name is N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
• PubChem CID: 136890876
• Molecular Formula: C26H22N6O6
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.16
• IUPAC Name: N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
• SMILES: CC(=O)Nc1ccc([C@@H](O)/C(=N/NC(=O)Cc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1
• InChI: InChI=1S/C26H22N6O6/c1-15(33)27-18-9-7-17(8-10-18)25(35)23(31-30-22(34)13-16-5-3-2-4-6-16)24-26(36)29-21-14-19(32(37)38)11-12-20(21)28-24/h2-12,14,25,35H,13H2,1H3,(H,27,33)(H,29,36)(H,30,34)/b31-23+/t25-/m1/s1
• InChIKey: RLQJBOLRTXYLSE-ISSSRFHMSA-N
• XLogP: 2.59
• TPSA: 179.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide?

The IUPAC name of N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide (CID 136890876) is N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide.

What is the SMILES notation for N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide?

The canonical SMILES for N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide is CC(=O)Nc1ccc([C@@H](O)/C(=N/NC(=O)Cc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1.

What is the InChIKey of N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide?

The InChIKey is RLQJBOLRTXYLSE-ISSSRFHMSA-N. The full InChI is InChI=1S/C26H22N6O6/c1-15(33)27-18-9-7-17(8-10-18)25(35)23(31-30-22(34)13-16-5-3-2-4-6-16)24-26(36)29-21-14-19(32(37)38)11-12-20(21)28-24/h2-12,14,25,35H,13H2,1H3,(H,27,33)(H,29,36)(H,30,34)/b31-23+/t25-/m1/s1.

What are the key properties of N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide?

N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide has a molecular weight of 514.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide is sourced from PubChem (CID 136890876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).