4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

C22H24N2O — CID 154850110

IUPAC4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESCC1(c2ccccc2)CCCN(Cc2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C22H24N2O/c1-22(18-8-3-2-4-9-18)12-7-13-24(16-22)15-17-14-23-21(25)20-11-6-5-10-19(17)20/h2-6,8-11,14H,7,12-13,15-16H2,1H3,(H,23,25)
InChIKeyOTYPJZYBMJHSFS-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.08
Rot. Bonds3

About 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 154850110) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
PubChem CID154850110
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESCC1(c2ccccc2)CCCN(Cc2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C22H24N2O/c1-22(18-8-3-2-4-9-18)12-7-13-24(16-22)15-17-14-23-21(25)20-11-6-5-10-19(17)20/h2-6,8-11,14H,7,12-13,15-16H2,1H3,(H,23,25)
InChIKeyOTYPJZYBMJHSFS-UHFFFAOYSA-N
XLogP4.08
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (CID 154850110) is 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is CC1(c2ccccc2)CCCN(Cc2c[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is OTYPJZYBMJHSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-22(18-8-3-2-4-9-18)12-7-13-24(16-22)15-17-14-23-21(25)20-11-6-5-10-19(17)20/h2-6,8-11,14H,7,12-13,15-16H2,1H3,(H,23,25).
What are the key properties of 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 332.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 154850110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).