6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one

C27H28N6O6 — CID 71823865

About 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one

6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one (PubChem CID 71823865) has the molecular formula C27H28N6O6 and a molecular weight of 532.56 g/mol. Its IUPAC name is 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

• Compound Name: 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one
• PubChem CID: 71823865
• Molecular Formula: C27H28N6O6
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.21
• IUPAC Name: 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one
• SMILES: CCOc1ccccc1N1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1
• InChI: InChI=1S/C27H28N6O6/c1-2-36-21-6-4-3-5-20(21)31-11-13-32(14-12-31)25(35)16-33-24(34)10-8-19(29-33)27-28-26(30-39-27)18-7-9-22-23(15-18)38-17-37-22/h3-7,9,15H,2,8,10-14,16-17H2,1H3
• InChIKey: ALGSVOQIHGNUHI-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 122.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one?

The IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one (CID 71823865) is 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one.

What is the SMILES notation for 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one?

The canonical SMILES for 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one is CCOc1ccccc1N1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1.

What is the InChIKey of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one?

The InChIKey is ALGSVOQIHGNUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O6/c1-2-36-21-6-4-3-5-20(21)31-11-13-32(14-12-31)25(35)16-33-24(34)10-8-19(29-33)27-28-26(30-39-27)18-7-9-22-23(15-18)38-17-37-22/h3-7,9,15H,2,8,10-14,16-17H2,1H3.

What are the key properties of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one?

6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one has a molecular weight of 532.56 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 71823865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).