Basic information
- CAS
868223-80-7- Standard SMILES
CCOC(=O)COc1cccc2c(=O)n(CC(N)=O)ccc12- InChIKey
NHKCSVZDWYUIRA-UHFFFAOYSA-N- Molecular formula
- C15H16N2O5
- Average molar mass
- 304.3 g/mol
- Monoisotopic mass
- 304.10592162
Names & identifiers
- Preferred name
- Ethyl 2-((2-(2-amino-2-oxoethyl)-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy)acetate
- IUPAC
- ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate
Names & synonyms
868223-80-7ethyl 2-((2-(2-amino-2-oxoethyl)-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy)acetateethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetateethyl 2-{[2-(carbamoylmethyl)-1-oxo-1,2-dihydroisoquinolin-5-yl]oxy}acetateMLS000419419CHEMBL1466920DTXSID201331620HMS2749E22AKOS024610131SMR000320244AB00657073-02SR-01000015679
Show more names
SR-01000015679-1F1808-0070ethyl {[2-(2-amino-2-oxoethyl)-1-oxo-1,2-dihydroisoquinolin-5-yl]oxy}acetate
Database identifiers
- CAS
868223-80-7- PubChem CID
- 2149378
- DTXSID
DTXSID201331620- ChEMBL
CHEMBL1466920
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 98.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 477
Experimental & physicochemical properties
Solubility24.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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