4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C19H20N2O5 — CID 70040635

IUPAC4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(C)OC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(C#N)c1
InChIInChI=1S/C19H20N2O5/c1-10-15(18(22)23)17(14-7-5-6-13(8-14)9-20)16(11(2)21-10)19(24)26-12(3)25-4/h5-8,12,17,21H,1-4H3,(H,22,23)
InChIKeyVZJNCPHDDYNLPG-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.41
Rot. Bonds5

About 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70040635) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70040635
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(C)OC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(C#N)c1
InChIInChI=1S/C19H20N2O5/c1-10-15(18(22)23)17(14-7-5-6-13(8-14)9-20)16(11(2)21-10)19(24)26-12(3)25-4/h5-8,12,17,21H,1-4H3,(H,22,23)
InChIKeyVZJNCPHDDYNLPG-UHFFFAOYSA-N
XLogP2.41
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70633754
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813419
4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18614421
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523510
[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70555762
5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-phenylprop-2-ynoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 22949265
formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 158516244

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 70040635) is 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is COC(C)OC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(C#N)c1.
What is the InChIKey of 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is VZJNCPHDDYNLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-10-15(18(22)23)17(14-7-5-6-13(8-14)9-20)16(11(2)21-10)19(24)26-12(3)25-4/h5-8,12,17,21H,1-4H3,(H,22,23).
What are the key properties of 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70040635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).