5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid

C23H30N2O2 — CID 69447246

IUPAC5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCc1ccc(C2C(C#N)=C(CC(C)(C)C)NC(CC(C)C)=C2C(=O)O)cc1
InChIInChI=1S/C23H30N2O2/c1-14(2)11-18-21(22(26)27)20(16-9-7-15(3)8-10-16)17(13-24)19(25-18)12-23(4,5)6/h7-10,14,20,25H,11-12H2,1-6H3,(H,26,27)
InChIKeyFNRADCIFNKAIID-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.28
Rot. Bonds5

About 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid

5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 69447246) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID69447246
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCc1ccc(C2C(C#N)=C(CC(C)(C)C)NC(CC(C)C)=C2C(=O)O)cc1
InChIInChI=1S/C23H30N2O2/c1-14(2)11-18-21(22(26)27)20(16-9-7-15(3)8-10-16)17(13-24)19(25-18)12-23(4,5)6/h7-10,14,20,25H,11-12H2,1-6H3,(H,26,27)
InChIKeyFNRADCIFNKAIID-UHFFFAOYSA-N
XLogP5.28
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid (CID 69447246) is 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid is Cc1ccc(C2C(C#N)=C(CC(C)(C)C)NC(CC(C)C)=C2C(=O)O)cc1.
What is the InChIKey of 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is FNRADCIFNKAIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-14(2)11-18-21(22(26)27)20(16-9-7-15(3)8-10-16)17(13-24)19(25-18)12-23(4,5)6/h7-10,14,20,25H,11-12H2,1-6H3,(H,26,27).
What are the key properties of 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid?
5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 366.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 69447246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).