tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate

C18H19N3O3 — CID 126840248

IUPACtert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C18H19N3O3/c1-11(17(22)23-18(2,3)4)16-20-15(21-24-16)14-13-8-6-5-7-12(13)9-10-19-14/h5-11H,1-4H3
InChIKeyZPTMQJLDDMKQQI-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate

tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 126840248) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID126840248
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nametert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C18H19N3O3/c1-11(17(22)23-18(2,3)4)16-20-15(21-24-16)14-13-8-6-5-7-12(13)9-10-19-14/h5-11H,1-4H3
InChIKeyZPTMQJLDDMKQQI-UHFFFAOYSA-N
XLogP3.73
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate (CID 126840248) is tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate is CC(C(=O)OC(C)(C)C)c1nc(-c2nccc3ccccc23)no1.
What is the InChIKey of tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is ZPTMQJLDDMKQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-11(17(22)23-18(2,3)4)16-20-15(21-24-16)14-13-8-6-5-7-12(13)9-10-19-14/h5-11H,1-4H3.
What are the key properties of tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate?
tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 325.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 126840248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).