4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C16H17NO4 — CID 19009971

IUPAC4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(Cc2ccccc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H17NO4/c1-9-13(15(18)19)12(8-11-6-4-3-5-7-11)14(16(20)21)10(2)17-9/h3-7,12,17H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNWDHKZPRLGWKCL-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.17
Rot. Bonds4

About 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 19009971) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID19009971
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(Cc2ccccc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H17NO4/c1-9-13(15(18)19)12(8-11-6-4-3-5-7-11)14(16(20)21)10(2)17-9/h3-7,12,17H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNWDHKZPRLGWKCL-UHFFFAOYSA-N
XLogP2.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 19009971) is 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(Cc2ccccc2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is NWDHKZPRLGWKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9-13(15(18)19)12(8-11-6-4-3-5-7-11)14(16(20)21)10(2)17-9/h3-7,12,17H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 19009971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).