2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one

C23H28N2O — CID 10066364

IUPAC2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one
SMILESO=C1Cc2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O/c26-23-16-21-8-4-5-9-22(21)18-25(23)15-12-19-10-13-24(14-11-19)17-20-6-2-1-3-7-20/h1-9,19H,10-18H2
InChIKeyWNLYOXFKVMXTBI-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.87
Rot. Bonds5

About 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one

2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 10066364) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one
PubChem CID10066364
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one
SMILESO=C1Cc2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O/c26-23-16-21-8-4-5-9-22(21)18-25(23)15-12-19-10-13-24(14-11-19)17-20-6-2-1-3-7-20/h1-9,19H,10-18H2
InChIKeyWNLYOXFKVMXTBI-UHFFFAOYSA-N
XLogP3.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one (CID 10066364) is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one is O=C1Cc2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is WNLYOXFKVMXTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23-16-21-8-4-5-9-22(21)18-25(23)15-12-19-10-13-24(14-11-19)17-20-6-2-1-3-7-20/h1-9,19H,10-18H2.
What are the key properties of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one?
2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 348.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 10066364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).