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

C26H28N2O2 — CID 69446287

IUPAC2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCc1ccc(C2C(C#N)=C(CC(C)(C)C)NC(Cc3ccccc3)=C2C(=O)O)cc1
InChIInChI=1S/C26H28N2O2/c1-17-10-12-19(13-11-17)23-20(16-27)22(15-26(2,3)4)28-21(24(23)25(29)30)14-18-8-6-5-7-9-18/h5-13,23,28H,14-15H2,1-4H3,(H,29,30)
InChIKeyPQYBLGSAYZCBTM-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.48
Rot. Bonds5

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

2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 69446287) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID69446287
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCc1ccc(C2C(C#N)=C(CC(C)(C)C)NC(Cc3ccccc3)=C2C(=O)O)cc1
InChIInChI=1S/C26H28N2O2/c1-17-10-12-19(13-11-17)23-20(16-27)22(15-26(2,3)4)28-21(24(23)25(29)30)14-18-8-6-5-7-9-18/h5-13,23,28H,14-15H2,1-4H3,(H,29,30)
InChIKeyPQYBLGSAYZCBTM-UHFFFAOYSA-N
XLogP5.48
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 69446287) is 2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid is Cc1ccc(C2C(C#N)=C(CC(C)(C)C)NC(Cc3ccccc3)=C2C(=O)O)cc1.
What is the InChIKey of 2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is PQYBLGSAYZCBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-17-10-12-19(13-11-17)23-20(16-27)22(15-26(2,3)4)28-21(24(23)25(29)30)14-18-8-6-5-7-9-18/h5-13,23,28H,14-15H2,1-4H3,(H,29,30).
What are the key properties of 2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid?
2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 69446287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).