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

C23H26N6O6 — CID 22955217

About N-(1,4-dioxopentan-2-yl)-2-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (PubChem CID 22955217) has the molecular formula C23H26N6O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is N-(1,4-dioxopentan-2-yl)-2-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• PubChem CID: 22955217
• Molecular Formula: C23H26N6O6
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-(1,4-dioxopentan-2-yl)-2-(1H-indole-2-carbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• SMILES: CC(=O)CC(C=O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3cc4ccccc4[nH]3)C(=O)N12
• InChI: InChI=1S/C23H26N6O6/c1-14(31)11-16(13-30)24-22(34)19-7-4-9-28-20(32)8-10-27(23(35)29(19)28)26-21(33)18-12-15-5-2-3-6-17(15)25-18/h2-3,5-6,12-13,16,19,25H,4,7-11H2,1H3,(H,24,34)(H,26,33)
• InChIKey: HWQBPTBYUKQCEE-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	0.51
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 N-(1,4-dioxopentan-2-yl)-2-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (CID 22955217) is N-(1,4-dioxopentan-2-yl)-2-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is CC(=O)CC(C=O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3cc4ccccc4[nH]3)C(=O)N12.

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

The InChIKey is HWQBPTBYUKQCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O6/c1-14(31)11-16(13-30)24-22(34)19-7-4-9-28-20(32)8-10-27(23(35)29(19)28)26-21(33)18-12-15-5-2-3-6-17(15)25-18/h2-3,5-6,12-13,16,19,25H,4,7-11H2,1H3,(H,24,34)(H,26,33).

What are the key properties of N-(1,4-dioxopentan-2-yl)-2-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,4-dioxopentan-2-yl)-2-(1H-indole-2-carbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is sourced from PubChem (CID 22955217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).