2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one

C20H23NO4 — CID 46188118

IUPAC2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCC(=O)C1(c2ccccc2)CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C20H23NO4/c1-14-12-17(23)19(24)18(25-14)13-21-10-8-20(9-11-21,15(2)22)16-6-4-3-5-7-16/h3-7,12,24H,8-11,13H2,1-2H3
InChIKeyKLIXEOMSPOJBTN-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.78
Rot. Bonds4

About 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one

2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 46188118) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID46188118
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCC(=O)C1(c2ccccc2)CCN(Cc2oc(C)cc(=O)c2O)CC1
InChIInChI=1S/C20H23NO4/c1-14-12-17(23)19(24)18(25-14)13-21-10-8-20(9-11-21,15(2)22)16-6-4-3-5-7-16/h3-7,12,24H,8-11,13H2,1-2H3
InChIKeyKLIXEOMSPOJBTN-UHFFFAOYSA-N
XLogP2.78
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one (CID 46188118) is 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one is CC(=O)C1(c2ccccc2)CCN(Cc2oc(C)cc(=O)c2O)CC1.
What is the InChIKey of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is KLIXEOMSPOJBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-12-17(23)19(24)18(25-14)13-21-10-8-20(9-11-21,15(2)22)16-6-4-3-5-7-16/h3-7,12,24H,8-11,13H2,1-2H3.
What are the key properties of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 341.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 46188118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).