2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

C24H29N5O9 — CID 22955055

About 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (PubChem CID 22955055) has the molecular formula C24H29N5O9 and a molecular weight of 531.52 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• PubChem CID: 22955055
• Molecular Formula: C24H29N5O9
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• SMILES: COc1cccc(OC)c1C(=O)C(=O)NN1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(C)=O)N2C1=O
• InChI: InChI=1S/C24H29N5O9/c1-14(31)12-15(13-30)25-22(34)16-6-5-10-28-19(32)9-11-27(24(36)29(16)28)26-23(35)21(33)20-17(37-2)7-4-8-18(20)38-3/h4,7-8,13,15-16H,5-6,9-12H2,1-3H3,(H,25,34)(H,26,35)
• InChIKey: INKCMQHCUSHIDY-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 171.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The IUPAC name of 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (CID 22955055) is 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

What is the SMILES notation for 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The canonical SMILES for 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is COc1cccc(OC)c1C(=O)C(=O)NN1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(C)=O)N2C1=O.

What is the InChIKey of 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The InChIKey is INKCMQHCUSHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O9/c1-14(31)12-15(13-30)25-22(34)16-6-5-10-28-19(32)9-11-27(24(36)29(16)28)26-23(35)21(33)20-17(37-2)7-4-8-18(20)38-3/h4,7-8,13,15-16H,5-6,9-12H2,1-3H3,(H,25,34)(H,26,35).

What are the key properties of 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide has a molecular weight of 531.52 g/mol, XLogP of -0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-N-(1,4-dioxopentan-2-yl)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is sourced from PubChem (CID 22955055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).