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

C16H19N3O — CID 107925045

IUPAC3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
SMILESCC1(C)CC1c1noc(C2NCCc3ccccc32)n1
InChIInChI=1S/C16H19N3O/c1-16(2)9-12(16)14-18-15(20-19-14)13-11-6-4-3-5-10(11)7-8-17-13/h3-6,12-13,17H,7-9H2,1-2H3
InChIKeyJOFLZELWYWNGTG-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.82
Rot. Bonds2

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

3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole (PubChem CID 107925045) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
PubChem CID107925045
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
SMILESCC1(C)CC1c1noc(C2NCCc3ccccc32)n1
InChIInChI=1S/C16H19N3O/c1-16(2)9-12(16)14-18-15(20-19-14)13-11-6-4-3-5-10(11)7-8-17-13/h3-6,12-13,17H,7-9H2,1-2H3
InChIKeyJOFLZELWYWNGTG-UHFFFAOYSA-N
XLogP2.82
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole (CID 107925045) is 3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole is CC1(C)CC1c1noc(C2NCCc3ccccc32)n1.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole?
The InChIKey is JOFLZELWYWNGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-16(2)9-12(16)14-18-15(20-19-14)13-11-6-4-3-5-10(11)7-8-17-13/h3-6,12-13,17H,7-9H2,1-2H3.
What are the key properties of 3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole?
3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole has a molecular weight of 269.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 107925045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).