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;(2S)-2-(methylamino)-4-oxopentanal

C23H31N5O7 — CID 90979358

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;(2S)-2-(methylamino)-4-oxopentanal

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;(2S)-2-(methylamino)-4-oxopentanal (PubChem CID 90979358) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 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;(2S)-2-(methylamino)-4-oxopentanal.

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;(2S)-2-(methylamino)-4-oxopentanal
• PubChem CID: 90979358
• Molecular Formula: C23H31N5O7
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.22
• 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;(2S)-2-(methylamino)-4-oxopentanal
• SMILES: CN[C@H](C=O)CC(C)=O.COc1ccc(C(=O)NN2CCC(=O)N3CCC[C@@H](C=O)N3C2=O)cc1
• InChI: InChI=1S/C17H20N4O5.C6H11NO2/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;1-5(9)3-6(4-8)7-2/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,24);4,6-7H,3H2,1-2H3/t13-;6-/m00/s1
• InChIKey: JBMIYFVHZJHEPB-HIBAQLOWSA-N
• XLogP: 0.32
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	2
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 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;(2S)-2-(methylamino)-4-oxopentanal?

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;(2S)-2-(methylamino)-4-oxopentanal (CID 90979358) 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;(2S)-2-(methylamino)-4-oxopentanal.

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;(2S)-2-(methylamino)-4-oxopentanal?

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;(2S)-2-(methylamino)-4-oxopentanal is CN[C@H](C=O)CC(C)=O.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;(2S)-2-(methylamino)-4-oxopentanal?

The InChIKey is JBMIYFVHZJHEPB-HIBAQLOWSA-N. The full InChI is InChI=1S/C17H20N4O5.C6H11NO2/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;1-5(9)3-6(4-8)7-2/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,24);4,6-7H,3H2,1-2H3/t13-;6-/m00/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;(2S)-2-(methylamino)-4-oxopentanal?

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;(2S)-2-(methylamino)-4-oxopentanal has a molecular weight of 489.53 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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;(2S)-2-(methylamino)-4-oxopentanal is sourced from PubChem (CID 90979358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).