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

C13H20N2O4 — CID 71591127

IUPAC3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(CCO)CC2)o1
InChIInChI=1S/C13H20N2O4/c1-10-8-11(17)13(18)12(19-10)9-15-4-2-14(3-5-15)6-7-16/h8,16,18H,2-7,9H2,1H3
InChIKeyZJOUDVVDGBAVDE-UHFFFAOYSA-N
MW268.31 g/mol
LogP-0.24
Rot. Bonds4

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

3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one (PubChem CID 71591127) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one
PubChem CID71591127
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(CCO)CC2)o1
InChIInChI=1S/C13H20N2O4/c1-10-8-11(17)13(18)12(19-10)9-15-4-2-14(3-5-15)6-7-16/h8,16,18H,2-7,9H2,1H3
InChIKeyZJOUDVVDGBAVDE-UHFFFAOYSA-N
XLogP-0.24
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one (CID 71591127) is 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(CCO)CC2)o1.
What is the InChIKey of 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one?
The InChIKey is ZJOUDVVDGBAVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10-8-11(17)13(18)12(19-10)9-15-4-2-14(3-5-15)6-7-16/h8,16,18H,2-7,9H2,1H3.
What are the key properties of 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one?
3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one has a molecular weight of 268.31 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methylpyran-4-one is sourced from PubChem (CID 71591127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).