5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate

C27H40N4O8 — CID 58862187

About 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate

5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 58862187) has the molecular formula C27H40N4O8 and a molecular weight of 548.64 g/mol. Its IUPAC name is 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

• Compound Name: 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
• PubChem CID: 58862187
• Molecular Formula: C27H40N4O8
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.28
• IUPAC Name: 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
• SMILES: CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)OCCCCCO[N+](=O)[O-])N2C1=O
• InChI: InChI=1S/C27H40N4O8/c1-2-37-26(33)23(16-15-21-11-5-3-6-12-21)28-22-13-9-17-29-18-10-14-24(30(29)25(22)32)27(34)38-19-7-4-8-20-39-31(35)36/h3,5-6,11-12,22-24,28H,2,4,7-10,13-20H2,1H3
• InChIKey: JGMLOQJFFDGDMJ-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 140.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

The IUPAC name of 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (CID 58862187) is 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate.

What is the SMILES notation for 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

The canonical SMILES for 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate is CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)OCCCCCO[N+](=O)[O-])N2C1=O.

What is the InChIKey of 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

The InChIKey is JGMLOQJFFDGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O8/c1-2-37-26(33)23(16-15-21-11-5-3-6-12-21)28-22-13-9-17-29-18-10-14-24(30(29)25(22)32)27(34)38-19-7-4-8-20-39-31(35)36/h3,5-6,11-12,22-24,28H,2,4,7-10,13-20H2,1H3.

What are the key properties of 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 2.43, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 58862187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).