1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid

C13H18N2O5S — CID 79611507

IUPAC1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(Cn2cc(C(=O)O)ccc2=O)C1
InChIInChI=1S/C13H18N2O5S/c1-21(19,20)15-6-2-3-10(8-15)7-14-9-11(13(17)18)4-5-12(14)16/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyCOPZJHDTMITGAZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.22
Rot. Bonds4

About 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid

1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 79611507) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
PubChem CID79611507
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(Cn2cc(C(=O)O)ccc2=O)C1
InChIInChI=1S/C13H18N2O5S/c1-21(19,20)15-6-2-3-10(8-15)7-14-9-11(13(17)18)4-5-12(14)16/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyCOPZJHDTMITGAZ-UHFFFAOYSA-N
XLogP0.22
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyridin-2-one
CID 79611479
6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79612844
1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116548748
4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110112210
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79612897
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
CID 79623164
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-2-yl]methanamine
CID 79612105
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide
CID 114653800
5-[(1-methylsulfonylpiperidin-3-yl)methyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine
CID 84586993
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 79611508
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid (CID 79611507) is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid is CS(=O)(=O)N1CCCC(Cn2cc(C(=O)O)ccc2=O)C1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is COPZJHDTMITGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(19,20)15-6-2-3-10(8-15)7-14-9-11(13(17)18)4-5-12(14)16/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid?
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 79611507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).