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

C13H19NO3 — CID 71591023

IUPAC3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCCCC2C)o1
InChIInChI=1S/C13H19NO3/c1-9-5-3-4-6-14(9)8-12-13(16)11(15)7-10(2)17-12/h7,9,16H,3-6,8H2,1-2H3
InChIKeyXRDQULSDWDEBIY-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.03
Rot. Bonds2

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

3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one (PubChem CID 71591023) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one
PubChem CID71591023
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCCCC2C)o1
InChIInChI=1S/C13H19NO3/c1-9-5-3-4-6-14(9)8-12-13(16)11(15)7-10(2)17-12/h7,9,16H,3-6,8H2,1-2H3
InChIKeyXRDQULSDWDEBIY-UHFFFAOYSA-N
XLogP2.03
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one (CID 71591023) is 3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one is Cc1cc(=O)c(O)c(CN2CCCCC2C)o1.
What is the InChIKey of 3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one?
The InChIKey is XRDQULSDWDEBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-5-3-4-6-14(9)8-12-13(16)11(15)7-10(2)17-12/h7,9,16H,3-6,8H2,1-2H3.
What are the key properties of 3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one?
3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one has a molecular weight of 237.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-[(2-methylpiperidin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 71591023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).