tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate

C26H36N2O2 — CID 51050745

IUPACtert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)C(C#N)=C(CC(C)(C)C)N1
InChIInChI=1S/C26H36N2O2/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/h11-14,22,28H,9-10,15H2,1-8H3
InChIKeyJWMFXKQTJWEKBD-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.29
Rot. Bonds5

About tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate

tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 51050745) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate
PubChem CID51050745
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Nametert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)C(C#N)=C(CC(C)(C)C)N1
InChIInChI=1S/C26H36N2O2/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/h11-14,22,28H,9-10,15H2,1-8H3
InChIKeyJWMFXKQTJWEKBD-UHFFFAOYSA-N
XLogP6.29
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 69442733
5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid
CID 69447246
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565
tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3154859
tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 141115060
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate
CID 51050836
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
2-methyl-4-(4-methylphenyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150812858
3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11712123
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate (CID 51050745) is tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate is CCCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)C(C#N)=C(CC(C)(C)C)N1.
What is the InChIKey of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is JWMFXKQTJWEKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/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/h11-14,22,28H,9-10,15H2,1-8H3.
What are the key properties of tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate?
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 408.59 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 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-propyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 51050745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).