1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one

C20H17NO4 — CID 54679414

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one
SMILESO=c1c(Cc2ccccc2)c(O)ccn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO4/c22-17-8-9-21(12-15-6-7-18-19(11-15)25-13-24-18)20(23)16(17)10-14-4-2-1-3-5-14/h1-9,11,22H,10,12-13H2
InChIKeyHRFKBEFEAUPROH-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.92
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one (PubChem CID 54679414) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one
PubChem CID54679414
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one
SMILESO=c1c(Cc2ccccc2)c(O)ccn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17NO4/c22-17-8-9-21(12-15-6-7-18-19(11-15)25-13-24-18)20(23)16(17)10-14-4-2-1-3-5-14/h1-9,11,22H,10,12-13H2
InChIKeyHRFKBEFEAUPROH-UHFFFAOYSA-N
XLogP2.92
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Piperoleine B
CID 21580213
1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
CID 198798
Azepan-1-Yl(1,3-Benzodioxol-5-Yl)Methanone
CID 673374
3-(6-Ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one
CID 10021739
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 2813904
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-methylpiperidine
CID 5237226
Methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinyl]acetate
CID 54703888

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one (CID 54679414) is 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one is O=c1c(Cc2ccccc2)c(O)ccn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one?
The InChIKey is HRFKBEFEAUPROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c22-17-8-9-21(12-15-6-7-18-19(11-15)25-13-24-18)20(23)16(17)10-14-4-2-1-3-5-14/h1-9,11,22H,10,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one has a molecular weight of 335.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-4-hydroxypyridin-2-one is sourced from PubChem (CID 54679414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).