4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one

C27H23N3O4 — CID 53082138

IUPAC4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
SMILESCOc1ccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)c(OC)c1
InChIInChI=1S/C27H23N3O4/c1-16-9-10-18(13-17(16)2)30-15-23(20-7-5-6-8-21(20)27(30)31)26-28-25(29-34-26)22-12-11-19(32-3)14-24(22)33-4/h5-15H,1-4H3
InChIKeyAANUOQYKYSJWMF-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.34
Rot. Bonds5

About 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one

4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one (PubChem CID 53082138) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
PubChem CID53082138
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
SMILESCOc1ccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)c(OC)c1
InChIInChI=1S/C27H23N3O4/c1-16-9-10-18(13-17(16)2)30-15-23(20-7-5-6-8-21(20)27(30)31)26-28-25(29-34-26)22-12-11-19(32-3)14-24(22)33-4/h5-15H,1-4H3
InChIKeyAANUOQYKYSJWMF-UHFFFAOYSA-N
XLogP5.34
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 45499945
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082139
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 51364266
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082056
2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082937
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082062
4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethylphenyl)isoquinolin-1-one
CID 51364339
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one
CID 50819524
3-(2,4-dimethoxyphenyl)-5-(2-methoxyquinolin-4-yl)-1,2,4-oxadiazole
CID 166253902
3-(2,4-dimethoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527886
4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 53082118

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one (CID 53082138) is 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one is COc1ccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)c(OC)c1.
What is the InChIKey of 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one?
The InChIKey is AANUOQYKYSJWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-16-9-10-18(13-17(16)2)30-15-23(20-7-5-6-8-21(20)27(30)31)26-28-25(29-34-26)22-12-11-19(32-3)14-24(22)33-4/h5-15H,1-4H3.
What are the key properties of 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one?
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one has a molecular weight of 453.50 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one is sourced from PubChem (CID 53082138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).