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

C22H28N6O7 — CID 22954892

About 3-[[2-[[4-(dimethylamino)benzoyl]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-[[4-(dimethylamino)benzoyl]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 22954892) has the molecular formula C22H28N6O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is 3-[[2-[[4-(dimethylamino)benzoyl]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-[[4-(dimethylamino)benzoyl]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: 22954892
• Molecular Formula: C22H28N6O7
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.20
• IUPAC Name: 3-[[2-[[4-(dimethylamino)benzoyl]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: CN(C)c1ccc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc1
• InChI: InChI=1S/C22H28N6O7/c1-25(2)16-7-5-14(6-8-16)20(33)24-26-11-9-18(30)27-10-3-4-17(28(27)22(26)35)21(34)23-15(13-29)12-19(31)32/h5-8,13,15,17H,3-4,9-12H2,1-2H3,(H,23,34)(H,24,33)(H,31,32)
• InChIKey: PEXKAORFYDRZSI-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 159.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	-0.41
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-[[4-(dimethylamino)benzoyl]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-[[4-(dimethylamino)benzoyl]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 22954892) is 3-[[2-[[4-(dimethylamino)benzoyl]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-[[4-(dimethylamino)benzoyl]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-[[4-(dimethylamino)benzoyl]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 CN(C)c1ccc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc1.

What is the InChIKey of 3-[[2-[[4-(dimethylamino)benzoyl]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 PEXKAORFYDRZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O7/c1-25(2)16-7-5-14(6-8-16)20(33)24-26-11-9-18(30)27-10-3-4-17(28(27)22(26)35)21(34)23-15(13-29)12-19(31)32/h5-8,13,15,17H,3-4,9-12H2,1-2H3,(H,23,34)(H,24,33)(H,31,32).

What are the key properties of 3-[[2-[[4-(dimethylamino)benzoyl]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-[[4-(dimethylamino)benzoyl]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 488.50 g/mol, XLogP of -0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-(dimethylamino)benzoyl]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 22954892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).