3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid

C13H19N3O2 — CID 114541181

IUPAC3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid
SMILESCC1CN(c2cccnc2C(=O)O)CC(C)N1C
InChIInChI=1S/C13H19N3O2/c1-9-7-16(8-10(2)15(9)3)11-5-4-6-14-12(11)13(17)18/h4-6,9-10H,7-8H2,1-3H3,(H,17,18)
InChIKeyUEFAZYXGVLMCRU-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.31
Rot. Bonds2

About 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid

3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid (PubChem CID 114541181) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid
PubChem CID114541181
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid
SMILESCC1CN(c2cccnc2C(=O)O)CC(C)N1C
InChIInChI=1S/C13H19N3O2/c1-9-7-16(8-10(2)15(9)3)11-5-4-6-14-12(11)13(17)18/h4-6,9-10H,7-8H2,1-3H3,(H,17,18)
InChIKeyUEFAZYXGVLMCRU-UHFFFAOYSA-N
XLogP1.31
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid (CID 114541181) is 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid is CC1CN(c2cccnc2C(=O)O)CC(C)N1C.
What is the InChIKey of 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid?
The InChIKey is UEFAZYXGVLMCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-7-16(8-10(2)15(9)3)11-5-4-6-14-12(11)13(17)18/h4-6,9-10H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid?
3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 114541181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).