2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C21H20N2O4 — CID 22411382

IUPAC2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cc3cccnc3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C21H20N2O4/c1-12-17(20(24)25)19(18(21(26)27)13(2)23-12)16-7-3-5-14(10-16)9-15-6-4-8-22-11-15/h3-8,10-11,19,23H,9H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyJHFCVORRUZNNIJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.08
Rot. Bonds5

About 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 22411382) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID22411382
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cc3cccnc3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C21H20N2O4/c1-12-17(20(24)25)19(18(21(26)27)13(2)23-12)16-7-3-5-14(10-16)9-15-6-4-8-22-11-15/h3-8,10-11,19,23H,9H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyJHFCVORRUZNNIJ-UHFFFAOYSA-N
XLogP3.08
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70416003
4-(3,5-dichlorophenyl)-2,6-dimethyl-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 67851052
5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
CID 104736791
4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911565
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 20758911
6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 13365788
5-O-propan-2-yl 3-O-[2-[(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14052067
5-ethoxycarbonyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid;hydrate
CID 139615122
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
3-O-ethyl 5-O-[6-[(E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]hexyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14052049
2-methyl-4-(pyridin-3-ylmethyl)phenol
CID 13365794

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 22411382) is 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cc3cccnc3)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is JHFCVORRUZNNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-17(20(24)25)19(18(21(26)27)13(2)23-12)16-7-3-5-14(10-16)9-15-6-4-8-22-11-15/h3-8,10-11,19,23H,9H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(pyridin-3-ylmethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 22411382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).