3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one

C12H17NO4 — CID 71591035

IUPAC3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCC(O)CC2)o1
InChIInChI=1S/C12H17NO4/c1-8-6-10(15)12(16)11(17-8)7-13-4-2-9(14)3-5-13/h6,9,14,16H,2-5,7H2,1H3
InChIKeyDMIJPLCBZSEDRJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.61
Rot. Bonds2

About 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one

3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one (PubChem CID 71591035) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one
PubChem CID71591035
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCC(O)CC2)o1
InChIInChI=1S/C12H17NO4/c1-8-6-10(15)12(16)11(17-8)7-13-4-2-9(14)3-5-13/h6,9,14,16H,2-5,7H2,1H3
InChIKeyDMIJPLCBZSEDRJ-UHFFFAOYSA-N
XLogP0.61
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 71685911
3-hydroxy-6-methyl-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 56723680
3-Hydroxy-6-methyl-2-[(2-methyl-1-piperidyl)methyl]pyran-4-one
CID 71591023
3-Hydroxy-6-methyl-2-[(3-methyl-1-piperidyl)methyl]pyran-4-one
CID 71591028
3-Hydroxy-6-methyl-2-[(4-methyl-1-piperidyl)methyl]pyran-4-one
CID 71591029
2-[(2,6-Dimethyl-1-piperidyl)methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591030
2-[(3,5-Dimethyl-1-piperidyl)methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591031
3-Hydroxy-2-[(3-hydroxy-1-piperidyl)methyl]-6-methyl-pyran-4-one
CID 71591034
3-Hydroxy-2-[[4-(hydroxymethyl)-1-piperidyl]methyl]-6-methyl-pyran-4-one
CID 71591063
3-Hydroxy-6-methyl-2-[(4-morpholino-1-piperidyl)methyl]pyran-4-one
CID 71591067
3-Hydroxy-2-[[3-(hydroxymethyl)-1-piperidyl]methyl]-6-methyl-pyran-4-one
CID 71591081
3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 720495

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one (CID 71591035) is 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCC(O)CC2)o1.
What is the InChIKey of 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one?
The InChIKey is DMIJPLCBZSEDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-6-10(15)12(16)11(17-8)7-13-4-2-9(14)3-5-13/h6,9,14,16H,2-5,7H2,1H3.
What are the key properties of 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one?
3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one has a molecular weight of 239.27 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylpyran-4-one is sourced from PubChem (CID 71591035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).