2-[[2-(1,3-benzodioxol-5-yl)-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

C23H25N5O9 — CID 22955060

About 2-[[2-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 22955060) has the molecular formula C23H25N5O9 and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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: 22955060
• Molecular Formula: C23H25N5O9
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-[[2-(1,3-benzodioxol-5-yl)-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: CC(=O)CC(C=O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)C(=O)c3ccc4c(c3)OCO4)C(=O)N12
• InChI: InChI=1S/C23H25N5O9/c1-13(30)9-15(11-29)24-21(33)16-3-2-7-27-19(31)6-8-26(23(35)28(16)27)25-22(34)20(32)14-4-5-17-18(10-14)37-12-36-17/h4-5,10-11,15-16H,2-3,6-9,12H2,1H3,(H,24,33)(H,25,34)
• InChIKey: AKGAYPOMMNVATF-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 171.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	-0.67
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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 22955060) is 2-[[2-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 CC(=O)CC(C=O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)C(=O)c3ccc4c(c3)OCO4)C(=O)N12.

What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-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 AKGAYPOMMNVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O9/c1-13(30)9-15(11-29)24-21(33)16-3-2-7-27-19(31)6-8-26(23(35)28(16)27)25-22(34)20(32)14-4-5-17-18(10-14)37-12-36-17/h4-5,10-11,15-16H,2-3,6-9,12H2,1H3,(H,24,33)(H,25,34).

What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 515.48 g/mol, XLogP of -0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1,3-benzodioxol-5-yl)-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 22955060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).