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

C14H11N3O3 — CID 79475323

IUPACmethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
SMILESCOC(=O)Cc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C14H11N3O3/c1-19-12(18)8-11-16-14(17-20-11)13-10-5-3-2-4-9(10)6-7-15-13/h2-7H,8H2,1H3
InChIKeyMLYJKNCBOCYPRK-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.00
Rot. Bonds3

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

methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate (PubChem CID 79475323) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
PubChem CID79475323
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Namemethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
SMILESCOC(=O)Cc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C14H11N3O3/c1-19-12(18)8-11-16-14(17-20-11)13-10-5-3-2-4-9(10)6-7-15-13/h2-7H,8H2,1H3
InChIKeyMLYJKNCBOCYPRK-UHFFFAOYSA-N
XLogP2.00
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79481902
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid
CID 63948422
methyl 2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474815
(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
3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 63950448
(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride
CID 120834896
1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 63948418
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
4-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63949082
methyl 2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474655
N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine
CID 63950489

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate?
The IUPAC name of methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate (CID 79475323) is methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate?
The canonical SMILES for methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate is COC(=O)Cc1nc(-c2nccc3ccccc23)no1.
What is the InChIKey of methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate?
The InChIKey is MLYJKNCBOCYPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-19-12(18)8-11-16-14(17-20-11)13-10-5-3-2-4-9(10)6-7-15-13/h2-7H,8H2,1H3.
What are the key properties of methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate?
methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate has a molecular weight of 269.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate is sourced from PubChem (CID 79475323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).