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

C20H23N3O5 — CID 139615122

IUPAC5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(-n2ccnc2)c1.O
InChIInChI=1S/C20H21N3O4.H2O/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);1H2
InChIKeyNKQNNOWPOAGQBC-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.93
Rot. Bonds5

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

5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate (PubChem CID 139615122) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate.

Molecular Properties

Compound Name5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate
PubChem CID139615122
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(-n2ccnc2)c1.O
InChIInChI=1S/C20H21N3O4.H2O/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);1H2
InChIKeyNKQNNOWPOAGQBC-UHFFFAOYSA-N
XLogP1.93
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-imidazol-1-ylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 18956972
3-O-ethyl 5-O-methyl 4-(3-imidazol-1-ylphenyl)-2-methoxy-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 157264333
diethyl 4-[3-(2-imidazol-1-ylethenyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70043016
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
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
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
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91929337
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627

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;hydrate?
The IUPAC name of 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate (CID 139615122) is 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate.
What is the SMILES notation for 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate?
The canonical SMILES for 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(-n2ccnc2)c1.O.
What is the InChIKey of 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate?
The InChIKey is NKQNNOWPOAGQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4.H2O/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);1H2.
What are the key properties of 5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate?
5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate has a molecular weight of 385.42 g/mol, XLogP of 1.93, 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;hydrate is sourced from PubChem (CID 139615122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).