3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one

C18H21NO5 — CID 54680056

IUPAC3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCOc1ccc(CCn2c(C)cc(O)c(C(C)=O)c2=O)cc1OC
InChIInChI=1S/C18H21NO5/c1-11-9-14(21)17(12(2)20)18(22)19(11)8-7-13-5-6-15(23-3)16(10-13)24-4/h5-6,9-10,21H,7-8H2,1-4H3
InChIKeyVOTVUKRAHZFIIX-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.32
Rot. Bonds6

About 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one

3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54680056) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
PubChem CID54680056
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
SMILESCOc1ccc(CCn2c(C)cc(O)c(C(C)=O)c2=O)cc1OC
InChIInChI=1S/C18H21NO5/c1-11-9-14(21)17(12(2)20)18(22)19(11)8-7-13-5-6-15(23-3)16(10-13)24-4/h5-6,9-10,21H,7-8H2,1-4H3
InChIKeyVOTVUKRAHZFIIX-UHFFFAOYSA-N
XLogP2.32
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
[5-[2-(2,6-dimethyl-4-oxo-1-pyridinyl)ethyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 163457573
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 124878769
[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42015082
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
methyl 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-3-pyridinyl]acetate
CID 54707837
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(3-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118144
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54706880
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(2-naphthalen-1-ylacetyl)-2-oxopyridine-3-carbonitrile
CID 19118199

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one (CID 54680056) is 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one is COc1ccc(CCn2c(C)cc(O)c(C(C)=O)c2=O)cc1OC.
What is the InChIKey of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is VOTVUKRAHZFIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-9-14(21)17(12(2)20)18(22)19(11)8-7-13-5-6-15(23-3)16(10-13)24-4/h5-6,9-10,21H,7-8H2,1-4H3.
What are the key properties of 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one?
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 331.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54680056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).