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

C15H19N3O — CID 79404336

IUPAC3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
SMILESCCCCc1noc(C2Cc3ccccc3CN2)n1
InChIInChI=1S/C15H19N3O/c1-2-3-8-14-17-15(19-18-14)13-9-11-6-4-5-7-12(11)10-16-13/h4-7,13,16H,2-3,8-10H2,1H3
InChIKeyDXUPINRCGOUCTJ-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.80
Rot. Bonds4

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

3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole (PubChem CID 79404336) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
PubChem CID79404336
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
SMILESCCCCc1noc(C2Cc3ccccc3CN2)n1
InChIInChI=1S/C15H19N3O/c1-2-3-8-14-17-15(19-18-14)13-9-11-6-4-5-7-12(11)10-16-13/h4-7,13,16H,2-3,8-10H2,1H3
InChIKeyDXUPINRCGOUCTJ-UHFFFAOYSA-N
XLogP2.80
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole (CID 79404336) is 3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole is CCCCc1noc(C2Cc3ccccc3CN2)n1.
What is the InChIKey of 3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole?
The InChIKey is DXUPINRCGOUCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-2-3-8-14-17-15(19-18-14)13-9-11-6-4-5-7-12(11)10-16-13/h4-7,13,16H,2-3,8-10H2,1H3.
What are the key properties of 3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole?
3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole has a molecular weight of 257.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 79404336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).