3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

C23H27N5O10 — CID 22954794

About 3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22954794) has the molecular formula C23H27N5O10 and a molecular weight of 533.49 g/mol. Its IUPAC name is 3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 22954794
• Molecular Formula: C23H27N5O10
• Molecular Weight: 533.49 g/mol
• Exact Mass: 533.18
• IUPAC Name: 3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• SMILES: COc1cccc(OC)c1C(=O)C(=O)NN1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(=O)O)N2C1=O
• InChI: InChI=1S/C23H27N5O10/c1-37-15-6-3-7-16(38-2)19(15)20(33)22(35)25-26-10-8-17(30)27-9-4-5-14(28(27)23(26)36)21(34)24-13(12-29)11-18(31)32/h3,6-7,12-14H,4-5,8-11H2,1-2H3,(H,24,34)(H,25,35)(H,31,32)
• InChIKey: DUQJNOYRNXMWHC-UHFFFAOYSA-N
• XLogP: -0.89
• TPSA: 191.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	3
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 3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 22954794) is 3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is DUQJNOYRNXMWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O10/c1-37-15-6-3-7-16(38-2)19(15)20(33)22(35)25-26-10-8-17(30)27-9-4-5-14(28(27)23(26)36)21(34)24-13(12-29)11-18(31)32/h3,6-7,12-14H,4-5,8-11H2,1-2H3,(H,24,34)(H,25,35)(H,31,32).

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

3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 533.49 g/mol, XLogP of -0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-(2,6-dimethoxyphenyl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22954794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).