butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate

C26H25N5O7 — CID 53367235

About butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate

butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate (PubChem CID 53367235) has the molecular formula C26H25N5O7 and a molecular weight of 519.51 g/mol. Its IUPAC name is butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate
• PubChem CID: 53367235
• Molecular Formula: C26H25N5O7
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.18
• IUPAC Name: butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1
• InChI: InChI=1S/C26H25N5O7/c1-2-3-12-35-26(34)16-4-7-18(8-5-16)27-22(32)14-31-23(33)11-9-19(29-31)25-28-24(30-38-25)17-6-10-20-21(13-17)37-15-36-20/h4-8,10,13H,2-3,9,11-12,14-15H2,1H3,(H,27,32)
• InChIKey: ZZEHYLAUBDBJTD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 145.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate (CID 53367235) is butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1.

What is the InChIKey of butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate?

The InChIKey is ZZEHYLAUBDBJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O7/c1-2-3-12-35-26(34)16-4-7-18(8-5-16)27-22(32)14-31-23(33)11-9-19(29-31)25-28-24(30-38-25)17-6-10-20-21(13-17)37-15-36-20/h4-8,10,13H,2-3,9,11-12,14-15H2,1H3,(H,27,32).

What are the key properties of butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate?

butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate has a molecular weight of 519.51 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53367235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).