4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

C16H20N2O2 — CID 166265222

IUPAC4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESCC1(O)CCN(Cc2c[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C16H20N2O2/c1-16(20)6-8-18(9-7-16)11-12-10-17-15(19)14-5-3-2-4-13(12)14/h2-5,10,20H,6-9,11H2,1H3,(H,17,19)
InChIKeyJFVDCRIZDHSQPY-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.87
Rot. Bonds2

About 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 166265222) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
PubChem CID166265222
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESCC1(O)CCN(Cc2c[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C16H20N2O2/c1-16(20)6-8-18(9-7-16)11-12-10-17-15(19)14-5-3-2-4-13(12)14/h2-5,10,20H,6-9,11H2,1H3,(H,17,19)
InChIKeyJFVDCRIZDHSQPY-UHFFFAOYSA-N
XLogP1.87
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (CID 166265222) is 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is CC1(O)CCN(Cc2c[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is JFVDCRIZDHSQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(20)6-8-18(9-7-16)11-12-10-17-15(19)14-5-3-2-4-13(12)14/h2-5,10,20H,6-9,11H2,1H3,(H,17,19).
What are the key properties of 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 272.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166265222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).