methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate

C29H24N6O7 — CID 5467286

About methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate

methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate (PubChem CID 5467286) has the molecular formula C29H24N6O7 and a molecular weight of 568.55 g/mol. Its IUPAC name is methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate.

Molecular Properties

• Compound Name: methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate
• PubChem CID: 5467286
• Molecular Formula: C29H24N6O7
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.17
• IUPAC Name: methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate
• SMILES: COC(=O)/C(=N\NC(N)=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O
• InChI: InChI=1S/C29H24N6O7/c1-15-8-11-18(12-9-15)31-27(39)25(37)21(23(28(40)42-2)34-35-29(30)41)22-26(38)33-20-14-17(10-13-19(20)32-22)24(36)16-6-4-3-5-7-16/h3-14,21H,1-2H3,(H,31,39)(H,33,38)(H3,30,35,41)/b34-23-
• InChIKey: VPAHOSCJAXNCHK-XSVYLIDLSA-N
• XLogP: 1.95
• TPSA: 202.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate?

The IUPAC name of methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate (CID 5467286) is methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate.

What is the SMILES notation for methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate?

The canonical SMILES for methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate is COC(=O)/C(=N\NC(N)=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O.

What is the InChIKey of methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate?

The InChIKey is VPAHOSCJAXNCHK-XSVYLIDLSA-N. The full InChI is InChI=1S/C29H24N6O7/c1-15-8-11-18(12-9-15)31-27(39)25(37)21(23(28(40)42-2)34-35-29(30)41)22-26(38)33-20-14-17(10-13-19(20)32-22)24(36)16-6-4-3-5-7-16/h3-14,21H,1-2H3,(H,31,39)(H,33,38)(H3,30,35,41)/b34-23-.

What are the key properties of methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate?

methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate has a molecular weight of 568.55 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate is sourced from PubChem (CID 5467286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).