2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol

C18H13N3O3 — CID 135409773

IUPAC2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol
SMILESCOc1ccc(O)c(-c2nc(-c3nccc4ccccc34)no2)c1
InChIInChI=1S/C18H13N3O3/c1-23-12-6-7-15(22)14(10-12)18-20-17(21-24-18)16-13-5-3-2-4-11(13)8-9-19-16/h2-10,22H,1H3
InChIKeyRTHWOZZYERQTDO-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.67
Rot. Bonds3

About 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol

2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol (PubChem CID 135409773) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol.

Molecular Properties

Compound Name2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol
PubChem CID135409773
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol
SMILESCOc1ccc(O)c(-c2nc(-c3nccc4ccccc34)no2)c1
InChIInChI=1S/C18H13N3O3/c1-23-12-6-7-15(22)14(10-12)18-20-17(21-24-18)16-13-5-3-2-4-11(13)8-9-19-16/h2-10,22H,1H3
InChIKeyRTHWOZZYERQTDO-UHFFFAOYSA-N
XLogP3.67
TPSA81.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(3-Methoxy-phenyl)-[1,2,4]oxadiazol-3-yl]-pyridine
CID 789864
2-[5-(2,3-Dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 912364
2-[5-(2-Methoxyphenyl)-1,2,4-oxadiazol-3-YL]pyridine
CID 912656
5-(2-Methoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 652471
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-3-ylbenzamide
CID 3555856
5-(2,5-dimethoxyphenyl)-3-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 155561848
5-(3-Methoxy-5-quinolin-4-yloxyphenyl)-3-methyl-1,2,4-oxadiazole
CID 171346308
5-(3,4-Diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole
CID 25110373
5-(3,4-Diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
CID 25110387
1-{4-[5-(3-Methoxyphenyl)-1,2,4-oxadiazol-3-YL]piperidine-1-carbonyl}isoquinoline
CID 53121838
1-[5-(2,5-Dimethoxy-phenyl)-[1,2,4]oxadiazol-3-yl]-isoquinoline
CID 11232865
5-(3-Methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridyl]-1,2,4-oxadiazole
CID 15956940

Frequently Asked Questions

What is the IUPAC name of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol?
The IUPAC name of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol (CID 135409773) is 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol.
What is the SMILES notation for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol?
The canonical SMILES for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol is COc1ccc(O)c(-c2nc(-c3nccc4ccccc34)no2)c1.
What is the InChIKey of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol?
The InChIKey is RTHWOZZYERQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-23-12-6-7-15(22)14(10-12)18-20-17(21-24-18)16-13-5-3-2-4-11(13)8-9-19-16/h2-10,22H,1H3.
What are the key properties of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol?
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol has a molecular weight of 319.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methoxyphenol is sourced from PubChem (CID 135409773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).