5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride

C11H18Cl3N3O2 — CID 90489074

IUPAC5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride
SMILESCN1CCN(c2cncc(C(=O)O)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C11H15N3O2.3ClH/c1-13-2-4-14(5-3-13)10-6-9(11(15)16)7-12-8-10;;;/h6-8H,2-5H2,1H3,(H,15,16);3*1H
InChIKeyBSCRWXORBUYFKW-UHFFFAOYSA-N
MW330.64 g/mol
LogP1.80
Rot. Bonds2

About 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride

5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride (PubChem CID 90489074) has the molecular formula C11H18Cl3N3O2 and a molecular weight of 330.64 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride
PubChem CID90489074
Molecular FormulaC11H18Cl3N3O2
Molecular Weight330.64 g/mol
Exact Mass329.05
IUPAC Name5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride
SMILESCN1CCN(c2cncc(C(=O)O)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C11H15N3O2.3ClH/c1-13-2-4-14(5-3-13)10-6-9(11(15)16)7-12-8-10;;;/h6-8H,2-5H2,1H3,(H,15,16);3*1H
InChIKeyBSCRWXORBUYFKW-UHFFFAOYSA-N
XLogP1.80
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylpiperazin-1-yl)-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230061
(4-methylpiperazin-1-yl)-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226454
5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109230257
5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 177196759
5-(4-methylpiperazin-1-yl)-N-pentylpyridine-3-carboxamide
CID 109230294
2,3-dihydroindol-1-yl-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230309
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230282
furan-2-yl-[4-[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 109230109
N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230247
3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
CID 102822638
pyridine-3,5-dicarboxylic acid;hydrochloride
CID 66910809

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride?
The IUPAC name of 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride (CID 90489074) is 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride is CN1CCN(c2cncc(C(=O)O)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride?
The InChIKey is BSCRWXORBUYFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.3ClH/c1-13-2-4-14(5-3-13)10-6-9(11(15)16)7-12-8-10;;;/h6-8H,2-5H2,1H3,(H,15,16);3*1H.
What are the key properties of 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride?
5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride has a molecular weight of 330.64 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride is sourced from PubChem (CID 90489074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).