2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole

C18H17N3O — CID 3163799

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CN3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C18H17N3O/c1-2-7-15(8-3-1)18-20-19-17(22-18)13-21-11-10-14-6-4-5-9-16(14)12-21/h1-9H,10-13H2
InChIKeyJPZQOOGPDYPVPJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.29
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole (PubChem CID 3163799) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole
PubChem CID3163799
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CN3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C18H17N3O/c1-2-7-15(8-3-1)18-20-19-17(22-18)13-21-11-10-14-6-4-5-9-16(14)12-21/h1-9H,10-13H2
InChIKeyJPZQOOGPDYPVPJ-UHFFFAOYSA-N
XLogP3.29
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-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 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole (CID 3163799) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(CN3CCc4ccccc4C3)o2)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole?
The InChIKey is JPZQOOGPDYPVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-2-7-15(8-3-1)18-20-19-17(22-18)13-21-11-10-14-6-4-5-9-16(14)12-21/h1-9H,10-13H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole has a molecular weight of 291.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 3163799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).