3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one

C20H25N3O3 — CID 138989035

IUPAC3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
SMILESO=C(C1CCOCC1)N1CCC(Cn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C20H25N3O3/c24-19(16-7-11-26-12-8-16)22-9-5-15(6-10-22)13-23-14-21-18-4-2-1-3-17(18)20(23)25/h1-4,14-16H,5-13H2
InChIKeyJNNAUFHBBOGTDT-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.06
Rot. Bonds3

About 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one

3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 138989035) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID138989035
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
SMILESO=C(C1CCOCC1)N1CCC(Cn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C20H25N3O3/c24-19(16-7-11-26-12-8-16)22-9-5-15(6-10-22)13-23-14-21-18-4-2-1-3-17(18)20(23)25/h1-4,14-16H,5-13H2
InChIKeyJNNAUFHBBOGTDT-UHFFFAOYSA-N
XLogP2.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138988468
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclohexyl]methyl]quinazolin-4-one
CID 4975228
3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138988371
3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 139023691
(1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235416
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
7-fluoro-3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 146078003
3-[2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 70771844
4-[(4-oxoquinazolin-3-yl)methyl]-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 4911915
3-[[1-(cyclohex-3-ene-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 110221527
3-(oxiran-2-ylmethyl)quinazolin-4-one
CID 12905622
N'-[2-(4-oxoquinazolin-3-yl)acetyl]cyclopropanecarbohydrazide
CID 26799065

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one (CID 138989035) is 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one is O=C(C1CCOCC1)N1CCC(Cn2cnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is JNNAUFHBBOGTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19(16-7-11-26-12-8-16)22-9-5-15(6-10-22)13-23-14-21-18-4-2-1-3-17(18)20(23)25/h1-4,14-16H,5-13H2.
What are the key properties of 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one?
3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 355.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 138989035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).