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

C23H29N5O10 — CID 22954745

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

3-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22954745) has the molecular formula C23H29N5O10 and a molecular weight of 535.51 g/mol. Its IUPAC name is 3-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-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-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 22954745
• Molecular Formula: C23H29N5O10
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.19
• IUPAC Name: 3-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• SMILES: COc1cc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc(OC)c1OC
• InChI: InChI=1S/C23H29N5O10/c1-36-16-9-13(10-17(37-2)20(16)38-3)21(33)25-26-8-6-18(30)27-7-4-5-15(28(27)23(26)35)22(34)24-14(12-29)11-19(31)32/h9-10,12,14-15H,4-8,11H2,1-3H3,(H,24,34)(H,25,33)(H,31,32)
• InChIKey: PHDSBDFABJFYFN-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 184.12 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	535.51
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-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-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 22954745) is 3-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-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-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-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-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is COc1cc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc(OC)c1OC.

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

The InChIKey is PHDSBDFABJFYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O10/c1-36-16-9-13(10-17(37-2)20(16)38-3)21(33)25-26-8-6-18(30)27-7-4-5-15(28(27)23(26)35)22(34)24-14(12-29)11-19(31)32/h9-10,12,14-15H,4-8,11H2,1-3H3,(H,24,34)(H,25,33)(H,31,32).

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

3-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-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 535.51 g/mol, XLogP of -0.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,5-dioxo-2-[(3,4,5-trimethoxybenzoyl)amino]-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 22954745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).