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

C22H27N3O4 — CID 126941992

IUPAC3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C(=O)C3COc4ccccc4O3)CC2)cn1
InChIInChI=1S/C22H27N3O4/c1-15(2)17-11-21(26)25(14-23-17)12-16-7-9-24(10-8-16)22(27)20-13-28-18-5-3-4-6-19(18)29-20/h3-6,11,14-16,20H,7-10,12-13H2,1-2H3
InChIKeyWNEDAUFJEBDIEQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.45
Rot. Bonds4

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

3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126941992) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126941992
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(C(=O)C3COc4ccccc4O3)CC2)cn1
InChIInChI=1S/C22H27N3O4/c1-15(2)17-11-21(26)25(14-23-17)12-16-7-9-24(10-8-16)22(27)20-13-28-18-5-3-4-6-19(18)29-20/h3-6,11,14-16,20H,7-10,12-13H2,1-2H3
InChIKeyWNEDAUFJEBDIEQ-UHFFFAOYSA-N
XLogP2.45
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944221
2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863399
3-[[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942009
3-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942015
3-[[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942014
3-[[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942023
6-propan-2-yl-3-[[1-(quinoline-6-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126942069
3-[[1-(3,4-dihydro-2H-chromene-2-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942963
3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942124
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942191
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126941992) is 3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(C(=O)C3COc4ccccc4O3)CC2)cn1.
What is the InChIKey of 3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is WNEDAUFJEBDIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15(2)17-11-21(26)25(14-23-17)12-16-7-9-24(10-8-16)22(27)20-13-28-18-5-3-4-6-19(18)29-20/h3-6,11,14-16,20H,7-10,12-13H2,1-2H3.
What are the key properties of 3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 397.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126941992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).