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

C25H26N2O2 — CID 69442752

IUPAC2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCc1ccc(C2C(C#N)=C(CC(C)C)NC(Cc3ccccc3)=C2C(=O)O)cc1
InChIInChI=1S/C25H26N2O2/c1-16(2)13-21-20(15-26)23(19-11-9-17(3)10-12-19)24(25(28)29)22(27-21)14-18-7-5-4-6-8-18/h4-12,16,23,27H,13-14H2,1-3H3,(H,28,29)
InChIKeyRXKSHWAQOABCLM-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.09
Rot. Bonds6

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

2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 69442752) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID69442752
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCc1ccc(C2C(C#N)=C(CC(C)C)NC(Cc3ccccc3)=C2C(=O)O)cc1
InChIInChI=1S/C25H26N2O2/c1-16(2)13-21-20(15-26)23(19-11-9-17(3)10-12-19)24(25(28)29)22(27-21)14-18-7-5-4-6-8-18/h4-12,16,23,27H,13-14H2,1-3H3,(H,28,29)
InChIKeyRXKSHWAQOABCLM-UHFFFAOYSA-N
XLogP5.09
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.09
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-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid (CID 69442752) is 2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid is Cc1ccc(C2C(C#N)=C(CC(C)C)NC(Cc3ccccc3)=C2C(=O)O)cc1.
What is the InChIKey of 2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is RXKSHWAQOABCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-16(2)13-21-20(15-26)23(19-11-9-17(3)10-12-19)24(25(28)29)22(27-21)14-18-7-5-4-6-8-18/h4-12,16,23,27H,13-14H2,1-3H3,(H,28,29).
What are the key properties of 2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid?
2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 386.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 69442752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).