tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate

C25H32N2O2 — CID 69451523

IUPACtert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate
SMILESCc1ccc(-c2c(C#N)c(CC(C)C)nc(C(C)C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H32N2O2/c1-15(2)13-20-19(14-26)21(18-11-9-17(5)10-12-18)22(23(27-20)16(3)4)24(28)29-25(6,7)8/h9-12,15-16H,13H2,1-8H3
InChIKeyVEJPTCVEEBYLOD-UHFFFAOYSA-N
MW392.54 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate

tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate (PubChem CID 69451523) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate
PubChem CID69451523
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Nametert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate
SMILESCc1ccc(-c2c(C#N)c(CC(C)C)nc(C(C)C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H32N2O2/c1-15(2)13-20-19(14-26)21(18-11-9-17(5)10-12-18)22(23(27-20)16(3)4)24(28)29-25(6,7)8/h9-12,15-16H,13H2,1-8H3
InChIKeyVEJPTCVEEBYLOD-UHFFFAOYSA-N
XLogP6.21
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.21
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-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate (CID 69451523) is tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate is Cc1ccc(-c2c(C#N)c(CC(C)C)nc(C(C)C)c2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate?
The InChIKey is VEJPTCVEEBYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-15(2)13-20-19(14-26)21(18-11-9-17(5)10-12-18)22(23(27-20)16(3)4)24(28)29-25(6,7)8/h9-12,15-16H,13H2,1-8H3.
What are the key properties of tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate?
tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 69451523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).