2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide

C26H26N2O3 — CID 2152011

IUPAC2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C26H26N2O3/c1-18-11-12-19(2)23(15-18)27-25(29)17-31-24-10-6-9-22-21(24)13-14-28(26(22)30)16-20-7-4-3-5-8-20/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,29)
InChIKeyPKLUYIRYKAPVEB-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.52
Rot. Bonds6

About 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide

2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 2152011) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide
PubChem CID2152011
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C26H26N2O3/c1-18-11-12-19(2)23(15-18)27-25(29)17-31-24-10-6-9-22-21(24)13-14-28(26(22)30)16-20-7-4-3-5-8-20/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,29)
InChIKeyPKLUYIRYKAPVEB-UHFFFAOYSA-N
XLogP4.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide (CID 2152011) is 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)c1.
What is the InChIKey of 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is PKLUYIRYKAPVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-18-11-12-19(2)23(15-18)27-25(29)17-31-24-10-6-9-22-21(24)13-14-28(26(22)30)16-20-7-4-3-5-8-20/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,29).
What are the key properties of 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide?
2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 414.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 2152011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).