3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole

C17H23N3O — CID 42943609

IUPAC3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole
SMILESCC(c1nc(C(C)(C)C)no1)N1CCc2ccccc2C1
InChIInChI=1S/C17H23N3O/c1-12(15-18-16(19-21-15)17(2,3)4)20-10-9-13-7-5-6-8-14(13)11-20/h5-8,12H,9-11H2,1-4H3
InChIKeyBBNJFYNOJRDAKR-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.49
Rot. Bonds2

About 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 42943609) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole
PubChem CID42943609
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole
SMILESCC(c1nc(C(C)(C)C)no1)N1CCc2ccccc2C1
InChIInChI=1S/C17H23N3O/c1-12(15-18-16(19-21-15)17(2,3)4)20-10-9-13-7-5-6-8-14(13)11-20/h5-8,12H,9-11H2,1-4H3
InChIKeyBBNJFYNOJRDAKR-UHFFFAOYSA-N
XLogP3.49
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole 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 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole (CID 42943609) is 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole is CC(c1nc(C(C)(C)C)no1)N1CCc2ccccc2C1.
What is the InChIKey of 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is BBNJFYNOJRDAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12(15-18-16(19-21-15)17(2,3)4)20-10-9-13-7-5-6-8-14(13)11-20/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 285.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42943609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).