5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C20H21N3O4 — CID 10406649

IUPAC5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C20H21N3O4/c1-4-27-20(26)17-13(3)22-12(2)16(19(24)25)18(17)14-6-5-7-15(10-14)23-9-8-21-11-23/h5-11,18,22H,4H2,1-3H3,(H,24,25)
InChIKeyJVDJDUOGMKIJJW-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.75
Rot. Bonds5

About 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 10406649) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID10406649
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C20H21N3O4/c1-4-27-20(26)17-13(3)22-12(2)16(19(24)25)18(17)14-6-5-7-15(10-14)23-9-8-21-11-23/h5-11,18,22H,4H2,1-3H3,(H,24,25)
InChIKeyJVDJDUOGMKIJJW-UHFFFAOYSA-N
XLogP2.75
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 10406649) is 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is JVDJDUOGMKIJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-4-27-20(26)17-13(3)22-12(2)16(19(24)25)18(17)14-6-5-7-15(10-14)23-9-8-21-11-23/h5-11,18,22H,4H2,1-3H3,(H,24,25).
What are the key properties of 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 10406649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).