2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

C24H24N4O4 — CID 126863399

IUPAC2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=C(C1COc2ccccc2O1)N1CCC(Cn2nc(-c3ccncc3)ccc2=O)CC1
InChIInChI=1S/C24H24N4O4/c29-23-6-5-19(18-7-11-25-12-8-18)26-28(23)15-17-9-13-27(14-10-17)24(30)22-16-31-20-3-1-2-4-21(20)32-22/h1-8,11-12,17,22H,9-10,13-16H2
InChIKeyYFIFDOBSSVGUMD-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.38
Rot. Bonds4

About 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (PubChem CID 126863399) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
PubChem CID126863399
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=C(C1COc2ccccc2O1)N1CCC(Cn2nc(-c3ccncc3)ccc2=O)CC1
InChIInChI=1S/C24H24N4O4/c29-23-6-5-19(18-7-11-25-12-8-18)26-28(23)15-17-9-13-27(14-10-17)24(30)22-16-31-20-3-1-2-4-21(20)32-22/h1-8,11-12,17,22H,9-10,13-16H2
InChIKeyYFIFDOBSSVGUMD-UHFFFAOYSA-N
XLogP2.38
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one with MolForge

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Related Compounds

2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126929260
2-[[1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126851757
2-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863466
3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126941992
6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944221
2-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863759
2-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863401
2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126852418
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 95797494
2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928490

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (CID 126863399) is 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is O=C(C1COc2ccccc2O1)N1CCC(Cn2nc(-c3ccncc3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The InChIKey is YFIFDOBSSVGUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c29-23-6-5-19(18-7-11-25-12-8-18)26-28(23)15-17-9-13-27(14-10-17)24(30)22-16-31-20-3-1-2-4-21(20)32-22/h1-8,11-12,17,22H,9-10,13-16H2.
What are the key properties of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one has a molecular weight of 432.48 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is sourced from PubChem (CID 126863399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).