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

C26H34N2O2 — CID 51050836

IUPACtert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate
SMILESCCCc1nc(CC(C)(C)C)c(C#N)c(-c2ccc(C)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O2/c1-9-10-20-23(24(29)30-26(6,7)8)22(18-13-11-17(2)12-14-18)19(16-27)21(28-20)15-25(3,4)5/h11-14H,9-10,15H2,1-8H3
InChIKeyFSYBAHNRYZVSMI-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.43
Rot. Bonds5

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

tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate (PubChem CID 51050836) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate
PubChem CID51050836
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Nametert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate
SMILESCCCc1nc(CC(C)(C)C)c(C#N)c(-c2ccc(C)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O2/c1-9-10-20-23(24(29)30-26(6,7)8)22(18-13-11-17(2)12-14-18)19(16-27)21(28-20)15-25(3,4)5/h11-14H,9-10,15H2,1-8H3
InChIKeyFSYBAHNRYZVSMI-UHFFFAOYSA-N
XLogP6.43
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 51050834
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methylpyridine-3-carboxylate
CID 69446692
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-propan-2-ylpyridine-3-carboxylate
CID 69447887
tert-butyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylate
CID 69451523
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 51050745
tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate
CID 90764100
2-amino-5-ethyl-4-(4-methylphenyl)-6-propylpyridine-3-carbonitrile
CID 4634975
2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid
CID 69449287
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 69445356
6-methyl-4-(4-methylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylic acid
CID 69448881
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid
CID 11996845
5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propylpyridine-3-carboxylic acid
CID 69442860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate (CID 51050836) is tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate is CCCc1nc(CC(C)(C)C)c(C#N)c(-c2ccc(C)cc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate?
The InChIKey is FSYBAHNRYZVSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-9-10-20-23(24(29)30-26(6,7)8)22(18-13-11-17(2)12-14-18)19(16-27)21(28-20)15-25(3,4)5/h11-14H,9-10,15H2,1-8H3.
What are the key properties of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate?
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 6.43, 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-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate is sourced from PubChem (CID 51050836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).