3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate

C23H34N4O7 — CID 89202795

About 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate

3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate (PubChem CID 89202795) has the molecular formula C23H34N4O7 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate.

Molecular Properties

• Compound Name: 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate
• PubChem CID: 89202795
• Molecular Formula: C23H34N4O7
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.24
• IUPAC Name: 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate
• SMILES: O=CC1CCCN2CCCC(NC(CCc3ccccc3)C(=O)OCCCON(O)O)C(=O)N12
• InChI: InChI=1S/C23H34N4O7/c28-17-19-9-4-13-25-14-5-10-20(22(29)26(19)25)24-21(12-11-18-7-2-1-3-8-18)23(30)33-15-6-16-34-27(31)32/h1-3,7-8,17,19-21,24,31-32H,4-6,9-16H2
• InChIKey: QWCVKIHIFHMGLT-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 131.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate?

The IUPAC name of 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate (CID 89202795) is 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate.

What is the SMILES notation for 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate?

The canonical SMILES for 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate is O=CC1CCCN2CCCC(NC(CCc3ccccc3)C(=O)OCCCON(O)O)C(=O)N12.

What is the InChIKey of 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate?

The InChIKey is QWCVKIHIFHMGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O7/c28-17-19-9-4-13-25-14-5-10-20(22(29)26(19)25)24-21(12-11-18-7-2-1-3-8-18)23(30)33-15-6-16-34-27(31)32/h1-3,7-8,17,19-21,24,31-32H,4-6,9-16H2.

What are the key properties of 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate?

3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate has a molecular weight of 478.55 g/mol, XLogP of 1.09, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dihydroxyamino)oxypropyl 2-[(4-formyl-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-7-yl)amino]-4-phenylbutanoate is sourced from PubChem (CID 89202795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).