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

C23H28N2O — CID 10337833

IUPAC2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O/c26-23-22-9-5-4-8-21(22)13-17-25(23)16-12-19-10-14-24(15-11-19)18-20-6-2-1-3-7-20/h1-9,19H,10-18H2
InChIKeyBVQFUYUEQBLTCJ-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.99
Rot. Bonds5

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

2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 10337833) 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]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID10337833
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O/c26-23-22-9-5-4-8-21(22)13-17-25(23)16-12-19-10-14-24(15-11-19)18-20-6-2-1-3-7-20/h1-9,19H,10-18H2
InChIKeyBVQFUYUEQBLTCJ-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 10337833) is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BVQFUYUEQBLTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23-22-9-5-4-8-21(22)13-17-25(23)16-12-19-10-14-24(15-11-19)18-20-6-2-1-3-7-20/h1-9,19H,10-18H2.
What are the key properties of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 348.49 g/mol, XLogP of 3.99, 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]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 10337833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).