3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole

C14H17N3O2 — CID 79613471

IUPAC3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole
SMILESCOC(C)c1noc(C2CNCc3ccccc32)n1
InChIInChI=1S/C14H17N3O2/c1-9(18-2)13-16-14(19-17-13)12-8-15-7-10-5-3-4-6-11(10)12/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyQFKVMFRAFUQEKU-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.01
Rot. Bonds3

About 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole

3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole (PubChem CID 79613471) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole
PubChem CID79613471
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole
SMILESCOC(C)c1noc(C2CNCc3ccccc32)n1
InChIInChI=1S/C14H17N3O2/c1-9(18-2)13-16-14(19-17-13)12-8-15-7-10-5-3-4-6-11(10)12/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyQFKVMFRAFUQEKU-UHFFFAOYSA-N
XLogP2.01
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole (CID 79613471) is 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole is COC(C)c1noc(C2CNCc3ccccc32)n1.
What is the InChIKey of 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole?
The InChIKey is QFKVMFRAFUQEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(18-2)13-16-14(19-17-13)12-8-15-7-10-5-3-4-6-11(10)12/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole?
3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole has a molecular weight of 259.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 79613471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).