6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid

C20H22N2O4 — CID 71450045

IUPAC6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid
SMILESCc1ncc(C(=O)O)nc1-c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H22N2O4/c1-12-19(22-17(11-21-12)20(25)26)16-8-6-15(7-9-16)14-4-2-13(3-5-14)10-18(23)24/h6-9,11,13-14H,2-5,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyVRNUGKOLVIVNBO-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.90
Rot. Bonds5

About 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid

6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid (PubChem CID 71450045) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid
PubChem CID71450045
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid
SMILESCc1ncc(C(=O)O)nc1-c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H22N2O4/c1-12-19(22-17(11-21-12)20(25)26)16-8-6-15(7-9-16)14-4-2-13(3-5-14)10-18(23)24/h6-9,11,13-14H,2-5,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyVRNUGKOLVIVNBO-UHFFFAOYSA-N
XLogP3.90
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic 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 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid?
The IUPAC name of 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid (CID 71450045) is 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid?
The canonical SMILES for 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid is Cc1ncc(C(=O)O)nc1-c1ccc(C2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid?
The InChIKey is VRNUGKOLVIVNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-19(22-17(11-21-12)20(25)26)16-8-6-15(7-9-16)14-4-2-13(3-5-14)10-18(23)24/h6-9,11,13-14H,2-5,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid?
6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(carboxymethyl)cyclohexyl]phenyl]-5-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 71450045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).