3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C22H24N6O7 — CID 58357213

About 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 58357213) has the molecular formula C22H24N6O7 and a molecular weight of 484.47 g/mol. Its IUPAC name is 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 58357213
• Molecular Formula: C22H24N6O7
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.17
• IUPAC Name: 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccc4c(c3)CN=N4)C(=O)N12
• InChI: InChI=1S/C22H24N6O7/c29-11-14(9-19(31)32)24-21(34)17-2-1-7-27-18(30)6-5-16(22(35)28(17)27)25-20(33)12-3-4-15-13(8-12)10-23-26-15/h3-4,8,11,14,16-17H,1-2,5-7,9-10H2,(H,24,34)(H,25,33)(H,31,32)
• InChIKey: TZLPAFAWNXCMEE-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 177.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 58357213) is 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccc4c(c3)CN=N4)C(=O)N12.

What is the InChIKey of 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is TZLPAFAWNXCMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O7/c29-11-14(9-19(31)32)24-21(34)17-2-1-7-27-18(30)6-5-16(22(35)28(17)27)25-20(33)12-3-4-15-13(8-12)10-23-26-15/h3-4,8,11,14,16-17H,1-2,5-7,9-10H2,(H,24,34)(H,25,33)(H,31,32).

What are the key properties of 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 484.47 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58357213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).