5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole

C21H19N3O3 — CID 25110387

IUPAC5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3nccc4ccccc34)no2)cc1OCC
InChIInChI=1S/C21H19N3O3/c1-3-25-17-10-9-15(13-18(17)26-4-2)21-23-20(24-27-21)19-16-8-6-5-7-14(16)11-12-22-19/h5-13H,3-4H2,1-2H3
InChIKeyPEZZSKHYOQFYNW-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.75
Rot. Bonds6

About 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole

5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole (PubChem CID 25110387) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
PubChem CID25110387
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3nccc4ccccc34)no2)cc1OCC
InChIInChI=1S/C21H19N3O3/c1-3-25-17-10-9-15(13-18(17)26-4-2)21-23-20(24-27-21)19-16-8-6-5-7-14(16)11-12-22-19/h5-13H,3-4H2,1-2H3
InChIKeyPEZZSKHYOQFYNW-UHFFFAOYSA-N
XLogP4.75
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole (CID 25110387) is 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3nccc4ccccc34)no2)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole?
The InChIKey is PEZZSKHYOQFYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-3-25-17-10-9-15(13-18(17)26-4-2)21-23-20(24-27-21)19-16-8-6-5-7-14(16)11-12-22-19/h5-13H,3-4H2,1-2H3.
What are the key properties of 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole?
5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole has a molecular weight of 361.40 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole is sourced from PubChem (CID 25110387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).