tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate

C24H30N2O2 — CID 51050834

IUPACtert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
SMILESCc1ccc(-c2c(C#N)c(CC(C)(C)C)nc(C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30N2O2/c1-15-9-11-17(12-10-15)21-18(14-25)19(13-23(3,4)5)26-16(2)20(21)22(27)28-24(6,7)8/h9-12H,13H2,1-8H3
InChIKeyRCYJZHKJCGWDCC-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.78
Rot. Bonds3

About tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate

tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate (PubChem CID 51050834) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
PubChem CID51050834
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Nametert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
SMILESCc1ccc(-c2c(C#N)c(CC(C)(C)C)nc(C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30N2O2/c1-15-9-11-17(12-10-15)21-18(14-25)19(13-23(3,4)5)26-16(2)20(21)22(27)28-24(6,7)8/h9-12H,13H2,1-8H3
InChIKeyRCYJZHKJCGWDCC-UHFFFAOYSA-N
XLogP5.78
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate (CID 51050834) is tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate is Cc1ccc(-c2c(C#N)c(CC(C)(C)C)nc(C)c2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate?
The InChIKey is RCYJZHKJCGWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-15-9-11-17(12-10-15)21-18(14-25)19(13-23(3,4)5)26-16(2)20(21)22(27)28-24(6,7)8/h9-12H,13H2,1-8H3.
What are the key properties of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate?
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 51050834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).