3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one

C13H20N2O5 — CID 1279756

IUPAC3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(CCO)CC2)c1O
InChIInChI=1S/C13H20N2O5/c16-6-5-14-1-3-15(4-2-14)8-12-13(19)11(18)7-10(9-17)20-12/h7,16-17,19H,1-6,8-9H2
InChIKeyGGVORFBCCDEZHC-UHFFFAOYSA-N
MW284.31 g/mol
LogP-1.05
Rot. Bonds5

About 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one

3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one (PubChem CID 1279756) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
PubChem CID1279756
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(CCO)CC2)c1O
InChIInChI=1S/C13H20N2O5/c16-6-5-14-1-3-15(4-2-14)8-12-13(19)11(18)7-10(9-17)20-12/h7,16-17,19H,1-6,8-9H2
InChIKeyGGVORFBCCDEZHC-UHFFFAOYSA-N
XLogP-1.05
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
CID 675464
6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
CID 91640044
3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6-(morpholin-4-ylmethyl)pyran-4-one
CID 91823693
3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one
CID 91821740
1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 73257087
3-hydroxy-2-(morpholin-4-ylmethyl)-6-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 91640157
(1R,9S)-11-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154808800
1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 72707279
3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 139559645
2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 139572831
6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73348956
5-hydroxy-1-(2-hydroxyethyl)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridin-4-one
CID 82217995

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one (CID 1279756) is 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCN(CCO)CC2)c1O.
What is the InChIKey of 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one?
The InChIKey is GGVORFBCCDEZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c16-6-5-14-1-3-15(4-2-14)8-12-13(19)11(18)7-10(9-17)20-12/h7,16-17,19H,1-6,8-9H2.
What are the key properties of 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one?
3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one has a molecular weight of 284.31 g/mol, XLogP of -1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 1279756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).