ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate

C15H13N3O3 — CID 79481902

IUPACethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C15H13N3O3/c1-2-20-13(19)9-12-17-15(18-21-12)14-11-6-4-3-5-10(11)7-8-16-14/h3-8H,2,9H2,1H3
InChIKeyLSIQPKXMMIUINV-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.39
Rot. Bonds4

About ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate

ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate (PubChem CID 79481902) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
PubChem CID79481902
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Nameethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C15H13N3O3/c1-2-20-13(19)9-12-17-15(18-21-12)14-11-6-4-3-5-10(11)7-8-16-14/h3-8H,2,9H2,1H3
InChIKeyLSIQPKXMMIUINV-UHFFFAOYSA-N
XLogP2.39
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate with MolForge

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Related Compounds

methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79475323
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid
CID 63948422
(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methanol
CID 63947643
1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 63950495
4-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63949082
1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 63948418
(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride
CID 120834896
ethyl 2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474342
tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 126840248
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
ethyl 2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474427
3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 63950448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate?
The IUPAC name of ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate (CID 79481902) is ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate is CCOC(=O)Cc1nc(-c2nccc3ccccc23)no1.
What is the InChIKey of ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate?
The InChIKey is LSIQPKXMMIUINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-2-20-13(19)9-12-17-15(18-21-12)14-11-6-4-3-5-10(11)7-8-16-14/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate?
ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate has a molecular weight of 283.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate is sourced from PubChem (CID 79481902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).