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

C21H25N5O8 — CID 22954855

About 3-[[2-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)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 22954855) has the molecular formula C21H25N5O8 and a molecular weight of 475.46 g/mol. Its IUPAC name is 3-[[2-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)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: 22954855
• Molecular Formula: C21H25N5O8
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.17
• IUPAC Name: 3-[[2-[(3-methoxybenzoyl)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(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)c1
• InChI: InChI=1S/C21H25N5O8/c1-34-15-5-2-4-13(10-15)19(31)23-24-9-7-17(28)25-8-3-6-16(26(25)21(24)33)20(32)22-14(12-27)11-18(29)30/h2,4-5,10,12,14,16H,3,6-9,11H2,1H3,(H,22,32)(H,23,31)(H,29,30)
• InChIKey: IBXVCVADSHSUGC-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 165.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)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 22954855) is 3-[[2-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)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(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)c1.

What is the InChIKey of 3-[[2-[(3-methoxybenzoyl)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 IBXVCVADSHSUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O8/c1-34-15-5-2-4-13(10-15)19(31)23-24-9-7-17(28)25-8-3-6-16(26(25)21(24)33)20(32)22-14(12-27)11-18(29)30/h2,4-5,10,12,14,16H,3,6-9,11H2,1H3,(H,22,32)(H,23,31)(H,29,30).

What are the key properties of 3-[[2-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)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 475.46 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(3-methoxybenzoyl)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 22954855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).