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

C17H20N2O3 — CID 11347112

IUPAC3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C17H20N2O3/c1-13-11-15(20)17(21)16(22-13)12-18-7-9-19(10-8-18)14-5-3-2-4-6-14/h2-6,11,21H,7-10,12H2,1H3
InChIKeyFTYORBNGOIVWEB-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.98
Rot. Bonds3

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

3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 11347112) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID11347112
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C17H20N2O3/c1-13-11-15(20)17(21)16(22-13)12-18-7-9-19(10-8-18)14-5-3-2-4-6-14/h2-6,11,21H,7-10,12H2,1H3
InChIKeyFTYORBNGOIVWEB-UHFFFAOYSA-N
XLogP1.98
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one (CID 11347112) is 3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(c3ccccc3)CC2)o1.
What is the InChIKey of 3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is FTYORBNGOIVWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13-11-15(20)17(21)16(22-13)12-18-7-9-19(10-8-18)14-5-3-2-4-6-14/h2-6,11,21H,7-10,12H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 300.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 11347112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).