5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid

C12H16ClN3O2 — CID 55216040

IUPAC5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC1CN(c2ncc(C(=O)O)cc2Cl)CCN1C
InChIInChI=1S/C12H16ClN3O2/c1-8-7-16(4-3-15(8)2)11-10(13)5-9(6-14-11)12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyKYQWQQAKMSAOGC-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.57
Rot. Bonds2

About 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid

5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 55216040) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID55216040
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC1CN(c2ncc(C(=O)O)cc2Cl)CCN1C
InChIInChI=1S/C12H16ClN3O2/c1-8-7-16(4-3-15(8)2)11-10(13)5-9(6-14-11)12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyKYQWQQAKMSAOGC-UHFFFAOYSA-N
XLogP1.57
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43590552
6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid
CID 133116219
5-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 61404189
5-chloro-6-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 43187330
5-chloro-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 162444888
5-chloro-6-[3-(diethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 63537204
6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid
CID 138386904
5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 43592266
6-[(3R,4R)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 133118952
5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride
CID 153354859
5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 155504715
5-chloro-6-morpholin-4-ylpyridine-3-carboxylic acid
CID 19869906

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 55216040) is 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid is CC1CN(c2ncc(C(=O)O)cc2Cl)CCN1C.
What is the InChIKey of 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is KYQWQQAKMSAOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-8-7-16(4-3-15(8)2)11-10(13)5-9(6-14-11)12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid?
5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 55216040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).