1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone

C17H19NO2 — CID 6940347

IUPAC1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H19NO2/c1-10-15(12(3)19)17(14-8-6-5-7-9-14)16(13(4)20)11(2)18-10/h5-9,15,17H,1-4H3/t15?,17-/m1/s1
InChIKeyDLOKIBUUDRNOKS-OMOCHNIRSA-N
MW269.34 g/mol
LogP3.31
Rot. Bonds3

About 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone

1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone (PubChem CID 6940347) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone
PubChem CID6940347
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H19NO2/c1-10-15(12(3)19)17(14-8-6-5-7-9-14)16(13(4)20)11(2)18-10/h5-9,15,17H,1-4H3/t15?,17-/m1/s1
InChIKeyDLOKIBUUDRNOKS-OMOCHNIRSA-N
XLogP3.31
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone
CID 6967168
(4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
CID 7075636
(4S)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarbohydrazide
CID 7111817
bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7452163
2,6-dimethyl-4-[3-(methylamino)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54130016
1-[(2R,3S)-2,3-diphenylcyclopropyl]ethanone
CID 101070996
dimethyl 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54214199
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91929337
methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate
CID 54113969
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
CID 90873146

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone?
The IUPAC name of 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone (CID 6940347) is 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone.
What is the SMILES notation for 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone?
The canonical SMILES for 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone is CC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@H]1c1ccccc1.
What is the InChIKey of 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone?
The InChIKey is DLOKIBUUDRNOKS-OMOCHNIRSA-N. The full InChI is InChI=1S/C17H19NO2/c1-10-15(12(3)19)17(14-8-6-5-7-9-14)16(13(4)20)11(2)18-10/h5-9,15,17H,1-4H3/t15?,17-/m1/s1.
What are the key properties of 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone?
1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone has a molecular weight of 269.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 6940347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).