5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

C24H28N2O3 — CID 2151925

IUPAC5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(OCC(=O)N3CCC(Cc4ccccc4)CC3)cccc2C1=O
InChIInChI=1S/C24H28N2O3/c1-25-13-12-20-21(24(25)28)8-5-9-22(20)29-17-23(27)26-14-10-19(11-15-26)16-18-6-3-2-4-7-18/h2-9,19H,10-17H2,1H3
InChIKeyRPEXBIVEEQHAMA-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.17
Rot. Bonds5

About 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 2151925) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID2151925
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(OCC(=O)N3CCC(Cc4ccccc4)CC3)cccc2C1=O
InChIInChI=1S/C24H28N2O3/c1-25-13-12-20-21(24(25)28)8-5-9-22(20)29-17-23(27)26-14-10-19(11-15-26)16-18-6-3-2-4-7-18/h2-9,19H,10-17H2,1H3
InChIKeyRPEXBIVEEQHAMA-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 2151925) is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2c(OCC(=O)N3CCC(Cc4ccccc4)CC3)cccc2C1=O.
What is the InChIKey of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is RPEXBIVEEQHAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-25-13-12-20-21(24(25)28)8-5-9-22(20)29-17-23(27)26-14-10-19(11-15-26)16-18-6-3-2-4-7-18/h2-9,19H,10-17H2,1H3.
What are the key properties of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 392.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2151925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).