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

C20H21Cl2N5O7 — CID 22954801

About 3-[[2-[(2,6-dichlorobenzoyl)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-[(2,6-dichlorobenzoyl)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 22954801) has the molecular formula C20H21Cl2N5O7 and a molecular weight of 514.32 g/mol. Its IUPAC name is 3-[[2-[(2,6-dichlorobenzoyl)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-[(2,6-dichlorobenzoyl)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: 22954801
• Molecular Formula: C20H21Cl2N5O7
• Molecular Weight: 514.32 g/mol
• Exact Mass: 513.08
• IUPAC Name: 3-[[2-[(2,6-dichlorobenzoyl)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: O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3c(Cl)cccc3Cl)C(=O)N12
• InChI: InChI=1S/C20H21Cl2N5O7/c21-12-3-1-4-13(22)17(12)19(33)24-25-8-6-15(29)26-7-2-5-14(27(26)20(25)34)18(32)23-11(10-28)9-16(30)31/h1,3-4,10-11,14H,2,5-9H2,(H,23,32)(H,24,33)(H,30,31)
• InChIKey: HRUQEOUBAKOXPX-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.32
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,6-dichlorobenzoyl)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-[(2,6-dichlorobenzoyl)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 22954801) is 3-[[2-[(2,6-dichlorobenzoyl)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-[(2,6-dichlorobenzoyl)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-[(2,6-dichlorobenzoyl)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 O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3c(Cl)cccc3Cl)C(=O)N12.

What is the InChIKey of 3-[[2-[(2,6-dichlorobenzoyl)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 HRUQEOUBAKOXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O7/c21-12-3-1-4-13(22)17(12)19(33)24-25-8-6-15(29)26-7-2-5-14(27(26)20(25)34)18(32)23-11(10-28)9-16(30)31/h1,3-4,10-11,14H,2,5-9H2,(H,23,32)(H,24,33)(H,30,31).

What are the key properties of 3-[[2-[(2,6-dichlorobenzoyl)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-[(2,6-dichlorobenzoyl)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 514.32 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2,6-dichlorobenzoyl)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 22954801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).