N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

C22H28N6O7 — CID 22955221

About N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (PubChem CID 22955221) has the molecular formula C22H28N6O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

Molecular Properties

• Compound Name: N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• PubChem CID: 22955221
• Molecular Formula: C22H28N6O7
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.20
• IUPAC Name: N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• SMILES: COc1ccccc1NC(=O)NN1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(C)=O)N2C1=O
• InChI: InChI=1S/C22H28N6O7/c1-14(30)12-15(13-29)23-20(32)17-7-5-10-27-19(31)9-11-26(22(34)28(17)27)25-21(33)24-16-6-3-4-8-18(16)35-2/h3-4,6,8,13,15,17H,5,7,9-12H2,1-2H3,(H,23,32)(H2,24,25,33)
• InChIKey: VYGZOZOAMDTVJC-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 157.46 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	0.43
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 N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The IUPAC name of N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (CID 22955221) is N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

What is the SMILES notation for N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The canonical SMILES for N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is COc1ccccc1NC(=O)NN1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(C)=O)N2C1=O.

What is the InChIKey of N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The InChIKey is VYGZOZOAMDTVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O7/c1-14(30)12-15(13-29)23-20(32)17-7-5-10-27-19(31)9-11-26(22(34)28(17)27)25-21(33)24-16-6-3-4-8-18(16)35-2/h3-4,6,8,13,15,17H,5,7,9-12H2,1-2H3,(H,23,32)(H2,24,25,33).

What are the key properties of N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,4-dioxopentan-2-yl)-2-[(2-methoxyphenyl)carbamoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is sourced from PubChem (CID 22955221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).