2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C25H31N7O7 — CID 71823851

About 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 71823851) has the molecular formula C25H31N7O7 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 71823851
• Molecular Formula: C25H31N7O7
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CN1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1
• InChI: InChI=1S/C25H31N7O7/c1-36-12-2-7-26-21(33)14-30-8-10-31(11-9-30)23(35)15-32-22(34)6-4-18(28-32)25-27-24(29-39-25)17-3-5-19-20(13-17)38-16-37-19/h3,5,13H,2,4,6-12,14-16H2,1H3,(H,26,33)
• InChIKey: PYBUCPOUTKMGDX-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 151.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 71823851) is 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1.

What is the InChIKey of 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

The InChIKey is PYBUCPOUTKMGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O7/c1-36-12-2-7-26-21(33)14-30-8-10-31(11-9-30)23(35)15-32-22(34)6-4-18(28-32)25-27-24(29-39-25)17-3-5-19-20(13-17)38-16-37-19/h3,5,13H,2,4,6-12,14-16H2,1H3,(H,26,33).

What are the key properties of 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 541.57 g/mol, XLogP of 0.09, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 71823851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).