5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one

C11H16N2O3 — CID 45093780

IUPAC5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
SMILESCN1CCN(Cc2cc(=O)c(O)co2)CC1
InChIInChI=1S/C11H16N2O3/c1-12-2-4-13(5-3-12)7-9-6-10(14)11(15)8-16-9/h6,8,15H,2-5,7H2,1H3
InChIKeyXEQCWHOTJAJJLC-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.09
Rot. Bonds2

About 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one

5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 45093780) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID45093780
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
SMILESCN1CCN(Cc2cc(=O)c(O)co2)CC1
InChIInChI=1S/C11H16N2O3/c1-12-2-4-13(5-3-12)7-9-6-10(14)11(15)8-16-9/h6,8,15H,2-5,7H2,1H3
InChIKeyXEQCWHOTJAJJLC-UHFFFAOYSA-N
XLogP0.09
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one (CID 45093780) is 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one is CN1CCN(Cc2cc(=O)c(O)co2)CC1.
What is the InChIKey of 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is XEQCWHOTJAJJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-12-2-4-13(5-3-12)7-9-6-10(14)11(15)8-16-9/h6,8,15H,2-5,7H2,1H3.
What are the key properties of 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 224.26 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 45093780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).