3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C22H25N3O5 — CID 157264333

IUPAC3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(OC)N(C)C(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C22H25N3O5/c1-6-30-22(27)19-18(15-8-7-9-16(12-15)25-11-10-23-13-25)17(21(26)29-5)14(2)24(3)20(19)28-4/h7-13,18H,6H2,1-5H3
InChIKeyAXVCWPSLLRIISJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.77
Rot. Bonds6

About 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 157264333) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID157264333
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(OC)N(C)C(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C22H25N3O5/c1-6-30-22(27)19-18(15-8-7-9-16(12-15)25-11-10-23-13-25)17(21(26)29-5)14(2)24(3)20(19)28-4/h7-13,18H,6H2,1-5H3
InChIKeyAXVCWPSLLRIISJ-UHFFFAOYSA-N
XLogP2.77
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

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
methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91929337
methyl 2-hydroxy-2-(3-imidazol-1-ylphenyl)acetate
CID 117335974
diethyl 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 67690089
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
2-amino-N-(3-imidazol-1-ylphenyl)-3-methoxypropanamide
CID 81083217
ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615315
N-(3-imidazol-1-ylphenyl)-2-methoxyacetamide
CID 47215494
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70043016

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 157264333) is 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(OC)N(C)C(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is AXVCWPSLLRIISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-6-30-22(27)19-18(15-8-7-9-16(12-15)25-11-10-23-13-25)17(21(26)29-5)14(2)24(3)20(19)28-4/h7-13,18H,6H2,1-5H3.
What are the key properties of 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 157264333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).