N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide

C17H20N4O5 — CID 59947653

About N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide

N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide (PubChem CID 59947653) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide
• PubChem CID: 59947653
• Molecular Formula: C17H20N4O5
• Molecular Weight: 360.37 g/mol
• Exact Mass: 360.14
• IUPAC Name: N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NN2CCC(=O)N3CCC[C@@H](C=O)N3C2=O)cc1
• InChI: InChI=1S/C17H20N4O5/c1-26-14-6-4-12(5-7-14)16(24)18-19-10-8-15(23)20-9-2-3-13(11-22)21(20)17(19)25/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,24)/t13-/m0/s1
• InChIKey: XILJLIUBSZCCEY-ZDUSSCGKSA-N
• XLogP: 0.57
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.37
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide (CID 59947653) is N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NN2CCC(=O)N3CCC[C@@H](C=O)N3C2=O)cc1.

What is the InChIKey of N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide?

The InChIKey is XILJLIUBSZCCEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-26-14-6-4-12(5-7-14)16(24)18-19-10-8-15(23)20-9-2-3-13(11-22)21(20)17(19)25/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,24)/t13-/m0/s1.

What are the key properties of N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide?

N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide has a molecular weight of 360.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S)-10-formyl-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepin-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 59947653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).