ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

C23H24N2O7 — CID 2149405

IUPACethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc(OC)cc3OC)ccc12
InChIInChI=1S/C23H24N2O7/c1-4-31-22(27)14-32-19-7-5-6-17-16(19)10-11-25(23(17)28)13-21(26)24-18-9-8-15(29-2)12-20(18)30-3/h5-12H,4,13-14H2,1-3H3,(H,24,26)
InChIKeyGTHLOVGVIMZQLG-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.60
Rot. Bonds9

About ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (PubChem CID 2149405) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
PubChem CID2149405
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Nameethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc(OC)cc3OC)ccc12
InChIInChI=1S/C23H24N2O7/c1-4-31-22(27)14-32-19-7-5-6-17-16(19)10-11-25(23(17)28)13-21(26)24-18-9-8-15(29-2)12-20(18)30-3/h5-12H,4,13-14H2,1-3H3,(H,24,26)
InChIKeyGTHLOVGVIMZQLG-UHFFFAOYSA-N
XLogP2.60
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-(5-methoxy-1-oxoisoquinolin-2-yl)acetamide
CID 2149356
ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149387
N-(2,4-dimethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293259
N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 18591689
N-(5-chloro-2-methoxyphenyl)-2-(2-ethyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293166
N-(2,4-dimethoxyphenyl)-2-(2-ethoxyphenoxy)acetamide
CID 7930919
ethyl N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]phenyl]carbamate
CID 2092397
ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 2149486
ethyl 2-[2-[2-(2-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4141083
methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 4293895
N-(2,4-dimethoxyphenyl)-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
CID 5058844
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (CID 2149405) is ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is CCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc(OC)cc3OC)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The InChIKey is GTHLOVGVIMZQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-4-31-22(27)14-32-19-7-5-6-17-16(19)10-11-25(23(17)28)13-21(26)24-18-9-8-15(29-2)12-20(18)30-3/h5-12H,4,13-14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate has a molecular weight of 440.45 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 2149405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).