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

C17H20N2O4 — CID 720194

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(c3ccccc3)CC2)c1O
InChIInChI=1S/C17H20N2O4/c20-12-14-10-15(21)17(22)16(23-14)11-18-6-8-19(9-7-18)13-4-2-1-3-5-13/h1-5,10,20,22H,6-9,11-12H2
InChIKeyHVNQMALYISKPMZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.16
Rot. Bonds4

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

3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 720194) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID720194
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(c3ccccc3)CC2)c1O
InChIInChI=1S/C17H20N2O4/c20-12-14-10-15(21)17(22)16(23-14)11-18-6-8-19(9-7-18)13-4-2-1-3-5-13/h1-5,10,20,22H,6-9,11-12H2
InChIKeyHVNQMALYISKPMZ-UHFFFAOYSA-N
XLogP1.16
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4H-pyran-4-one
CID 1478125
2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)acetonitrile
CID 7178484
1-(2-Methoxy-ethoxy)-3-(4-phenyl-piperazin-1-yl)-propan-2-ol
CID 653254
2-{[4-(2,3-dimethylphenyl)piperazino]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478134
5-Hydroxy-2-methyl-1-(4-morpholin-4-ylphenyl)pyridin-4-one
CID 130408004
N,N-diethyl-2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)acetamide
CID 7178384
Ethyl 2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetate
CID 7178475
ethyl 2-[(6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetate
CID 7178478
2-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-5-(2-oxopropoxy)-4H-pyran-4-one
CID 7178509
2-methyl-3-(2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy)-4H-pyran-4-one
CID 49655336
3-Hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 11347112
2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 705398

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one (CID 720194) is 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one is O=c1cc(CO)oc(CN2CCN(c3ccccc3)CC2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is HVNQMALYISKPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-12-14-10-15(21)17(22)16(23-14)11-18-6-8-19(9-7-18)13-4-2-1-3-5-13/h1-5,10,20,22H,6-9,11-12H2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 316.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 720194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).