6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one

C23H22N8O5 — CID 71823857

IUPAC6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one
SMILESO=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H22N8O5/c32-19-5-3-16(22-26-21(28-36-22)15-2-4-17-18(12-15)35-14-34-17)27-31(19)13-20(33)29-8-10-30(11-9-29)23-24-6-1-7-25-23/h1-2,4,6-7,12H,3,5,8-11,13-14H2
InChIKeyGVKJWMQUUZAISQ-UHFFFAOYSA-N
MW490.48 g/mol
LogP0.93
Rot. Bonds5

About 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one

6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one (PubChem CID 71823857) has the molecular formula C23H22N8O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one
PubChem CID71823857
Molecular FormulaC23H22N8O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one
SMILESO=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H22N8O5/c32-19-5-3-16(22-26-21(28-36-22)15-2-4-17-18(12-15)35-14-34-17)27-31(19)13-20(33)29-8-10-30(11-9-29)23-24-6-1-7-25-23/h1-2,4,6-7,12H,3,5,8-11,13-14H2
InChIKeyGVKJWMQUUZAISQ-UHFFFAOYSA-N
XLogP0.93
TPSA139.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one with MolForge

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Related Compounds

6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one
CID 71823858
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
6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one
CID 71823876
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-methyl-N-phenylacetamide
CID 71823910
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
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-methyl-N-propylacetamide
CID 71823845
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-methylphenyl)acetamide
CID 53367193
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-butyl-N-ethylacetamide
CID 71823901
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 53367203
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 53367215
methyl 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 53367233
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 53367212

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one (CID 71823857) is 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-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-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one is O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one?
The InChIKey is GVKJWMQUUZAISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O5/c32-19-5-3-16(22-26-21(28-36-22)15-2-4-17-18(12-15)35-14-34-17)27-31(19)13-20(33)29-8-10-30(11-9-29)23-24-6-1-7-25-23/h1-2,4,6-7,12H,3,5,8-11,13-14H2.
What are the key properties of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one?
6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one has a molecular weight of 490.48 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 11 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-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 71823857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).