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

C14H20N2O3 — CID 71590994

IUPAC3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one
SMILESC=CCN1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C14H20N2O3/c1-3-4-15-5-7-16(8-6-15)10-13-14(18)12(17)9-11(2)19-13/h3,9,18H,1,4-8,10H2,2H3
InChIKeyYCKFQTRQYJBHKB-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.96
Rot. Bonds4

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

3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 71590994) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID71590994
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one
SMILESC=CCN1CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C14H20N2O3/c1-3-4-15-5-7-16(8-6-15)10-13-14(18)12(17)9-11(2)19-13/h3,9,18H,1,4-8,10H2,2H3
InChIKeyYCKFQTRQYJBHKB-UHFFFAOYSA-N
XLogP0.96
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one (CID 71590994) is 3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one is C=CCN1CCN(Cc2oc(C)cc(=O)c2O)CC1.
What is the InChIKey of 3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is YCKFQTRQYJBHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-4-15-5-7-16(8-6-15)10-13-14(18)12(17)9-11(2)19-13/h3,9,18H,1,4-8,10H2,2H3.
What are the key properties of 3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one?
3-hydroxy-6-methyl-2-[(4-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 264.32 g/mol, XLogP of 0.96, 4 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-prop-2-enylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 71590994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).