ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate

C15H16N2O5 — CID 2149378

IUPACethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(N)=O)ccc12
InChIInChI=1S/C15H16N2O5/c1-2-21-14(19)9-22-12-5-3-4-11-10(12)6-7-17(15(11)20)8-13(16)18/h3-7H,2,8-9H2,1H3,(H2,16,18)
InChIKeyNHKCSVZDWYUIRA-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.43
Rot. Bonds6

About ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate

ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate (PubChem CID 2149378) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate
PubChem CID2149378
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nameethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(N)=O)ccc12
InChIInChI=1S/C15H16N2O5/c1-2-21-14(19)9-22-12-5-3-4-11-10(12)6-7-17(15(11)20)8-13(16)18/h3-7H,2,8-9H2,1H3,(H2,16,18)
InChIKeyNHKCSVZDWYUIRA-UHFFFAOYSA-N
XLogP0.43
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4131581
5-(2-oxo-2-phenylethoxy)isoquinolin-1(2H)-one
CID 25015515
Ethyl 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4289057
Ethyl 2-{[1-oxo-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)-1,2-dihydroisoquinolin-5-yl]oxy}propanoate
CID 4329551
Ethyl 2-{[2-({[(4-fluorophenyl)methyl]carbamoyl}methyl)-1-oxo-1,2-dihydroisoquinolin-5-yl]oxy}propanoate
CID 3399068
Ethyl 2-[(2-{[(4-ethoxyphenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4158022
Ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4170858
Ethyl 2-[(1-oxo-2-{[(2-phenylethyl)carbamoyl]methyl}-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4396058
Ethyl 2-[(2-{[(4-ethylphenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4419408
Ethyl 2-[(2-{[(4-butylphenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4461168
Ethyl 2-[(2-{[(4-nitrophenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4573847
Ethyl 2-[(2-{[(4-methylphenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4597675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate (CID 2149378) is ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate is CCOC(=O)COc1cccc2c(=O)n(CC(N)=O)ccc12.
What is the InChIKey of ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate?
The InChIKey is NHKCSVZDWYUIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-2-21-14(19)9-22-12-5-3-4-11-10(12)6-7-17(15(11)20)8-13(16)18/h3-7H,2,8-9H2,1H3,(H2,16,18).
What are the key properties of ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate?
ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate has a molecular weight of 304.30 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-amino-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 2149378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).