methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

C20H21N3O3 — CID 91929337

IUPACmethyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(C)=O)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C20H21N3O3/c1-12-17(14(3)24)19(18(13(2)22-12)20(25)26-4)15-6-5-7-16(10-15)23-9-8-21-11-23/h5-11,17,19H,1-4H3
InChIKeyUJAHDTMHZHCWSM-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 91929337) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
PubChem CID91929337
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(C)=O)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C20H21N3O3/c1-12-17(14(3)24)19(18(13(2)22-12)20(25)26-4)15-6-5-7-16(10-15)23-9-8-21-11-23/h5-11,17,19H,1-4H3
InChIKeyUJAHDTMHZHCWSM-UHFFFAOYSA-N
XLogP3.08
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54295313
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 157264333
methyl 2-hydroxy-2-(3-imidazol-1-ylphenyl)acetate
CID 117335974
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
dimethyl 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54214199
4-(3-imidazol-1-ylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 18956972
5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate
CID 139615122
1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone
CID 6940347
N-(3-imidazol-1-ylphenyl)-2-methoxyacetamide
CID 47215494
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235
N-[1-(3-imidazol-1-ylphenyl)ethyl]acetamide
CID 175743937

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (CID 91929337) is methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N=C(C)C(C(C)=O)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is UJAHDTMHZHCWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-17(14(3)24)19(18(13(2)22-12)20(25)26-4)15-6-5-7-16(10-15)23-9-8-21-11-23/h5-11,17,19H,1-4H3.
What are the key properties of methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91929337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).