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

C18H21NO2 — CID 6967168

IUPAC1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@H]1c1ccccc1C
InChIInChI=1S/C18H21NO2/c1-10-8-6-7-9-15(10)18-16(13(4)20)11(2)19-12(3)17(18)14(5)21/h6-9,16,18H,1-5H3/t16?,18-/m1/s1
InChIKeySKMYBJUUCZVDKH-UHUGOGIASA-N
MW283.37 g/mol
LogP3.62
Rot. Bonds3

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

1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone (PubChem CID 6967168) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone
PubChem CID6967168
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@H]1c1ccccc1C
InChIInChI=1S/C18H21NO2/c1-10-8-6-7-9-15(10)18-16(13(4)20)11(2)19-12(3)17(18)14(5)21/h6-9,16,18H,1-5H3/t16?,18-/m1/s1
InChIKeySKMYBJUUCZVDKH-UHUGOGIASA-N
XLogP3.62
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone
CID 6940347
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
CID 90873146
(4S)-3-acetyl-4-(4-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
CID 7075636
ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 74693773
methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 7733372
2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54449181
diethyl 2-methyl-4-(2-methylphenyl)-6-piperidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 70607637
propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91320214
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
CID 6956939
(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7336636
5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 57190585

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone?
The IUPAC name of 1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone (CID 6967168) is 1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone.
What is the SMILES notation for 1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone?
The canonical SMILES for 1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone is CC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@H]1c1ccccc1C.
What is the InChIKey of 1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone?
The InChIKey is SKMYBJUUCZVDKH-UHUGOGIASA-N. The full InChI is InChI=1S/C18H21NO2/c1-10-8-6-7-9-15(10)18-16(13(4)20)11(2)19-12(3)17(18)14(5)21/h6-9,16,18H,1-5H3/t16?,18-/m1/s1.
What are the key properties of 1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone?
1-[(4S)-5-acetyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone has a molecular weight of 283.37 g/mol, XLogP of 3.62, 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-(2-methylphenyl)-3,4-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 6967168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).