2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid

C16H22N2O4 — CID 148828377

IUPAC2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CCCC(=O)N2CCCCC2CO)c1
InChIInChI=1S/C16H22N2O4/c19-11-14-5-1-2-9-18(14)15(20)6-3-4-13-10-12(16(21)22)7-8-17-13/h7-8,10,14,19H,1-6,9,11H2,(H,21,22)
InChIKeyOTELUNYQCXWCPC-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.48
Rot. Bonds6

About 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid

2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid (PubChem CID 148828377) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid
PubChem CID148828377
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CCCC(=O)N2CCCCC2CO)c1
InChIInChI=1S/C16H22N2O4/c19-11-14-5-1-2-9-18(14)15(20)6-3-4-13-10-12(16(21)22)7-8-17-13/h7-8,10,14,19H,1-6,9,11H2,(H,21,22)
InChIKeyOTELUNYQCXWCPC-UHFFFAOYSA-N
XLogP1.48
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 116636366
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 74581521
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
3-[[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]methyl]-1,1-dimethylurea
CID 112531945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid (CID 148828377) is 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CCCC(=O)N2CCCCC2CO)c1.
What is the InChIKey of 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid?
The InChIKey is OTELUNYQCXWCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-11-14-5-1-2-9-18(14)15(20)6-3-4-13-10-12(16(21)22)7-8-17-13/h7-8,10,14,19H,1-6,9,11H2,(H,21,22).
What are the key properties of 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid?
2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 148828377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).