3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid

C15H23N3O4 — CID 138673887

IUPAC3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid
SMILESCCC1=C(C(=O)O)NC(C(=O)O)=CC1(CC)N1CCNCC1
InChIInChI=1S/C15H23N3O4/c1-3-10-12(14(21)22)17-11(13(19)20)9-15(10,4-2)18-7-5-16-6-8-18/h9,16-17H,3-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYVMGFNKPUQCIPX-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.36
Rot. Bonds5

About 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid

3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 138673887) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid
PubChem CID138673887
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid
SMILESCCC1=C(C(=O)O)NC(C(=O)O)=CC1(CC)N1CCNCC1
InChIInChI=1S/C15H23N3O4/c1-3-10-12(14(21)22)17-11(13(19)20)9-15(10,4-2)18-7-5-16-6-8-18/h9,16-17H,3-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYVMGFNKPUQCIPX-UHFFFAOYSA-N
XLogP0.36
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-4-(2-methylpiperidin-1-yl)-1H-pyridine-2,6-dicarboxylic acid
CID 138673808
3,4-diethyl-4-morpholin-4-yl-1H-pyridine-2,6-dicarboxylic acid
CID 138673915

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid (CID 138673887) is 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid is CCC1=C(C(=O)O)NC(C(=O)O)=CC1(CC)N1CCNCC1.
What is the InChIKey of 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is YVMGFNKPUQCIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-3-10-12(14(21)22)17-11(13(19)20)9-15(10,4-2)18-7-5-16-6-8-18/h9,16-17H,3-8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid?
3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-4-piperazin-1-yl-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 138673887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).