ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

C23H24N2O5 — CID 2149387

IUPACethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)ccc12
InChIInChI=1S/C23H24N2O5/c1-4-29-22(27)14-30-20-7-5-6-19-18(20)8-9-25(23(19)28)13-21(26)24-17-11-15(2)10-16(3)12-17/h5-12H,4,13-14H2,1-3H3,(H,24,26)
InChIKeyQUOCMJFSHMIOIN-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.20
Rot. Bonds7

About ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (PubChem CID 2149387) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
PubChem CID2149387
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)ccc12
InChIInChI=1S/C23H24N2O5/c1-4-29-22(27)14-30-20-7-5-6-19-18(20)8-9-25(23(19)28)13-21(26)24-17-11-15(2)10-16(3)12-17/h5-12H,4,13-14H2,1-3H3,(H,24,26)
InChIKeyQUOCMJFSHMIOIN-UHFFFAOYSA-N
XLogP3.20
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149405
ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149417
ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149376
ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 2149486
ethyl 2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenoxy]acetate
CID 39268281
methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 4293895
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155
ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate
CID 2149500
ethyl 2-[[2-(2-methyl-1-oxoisoquinolin-5-yl)oxyacetyl]amino]acetate
CID 43985195
ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 42399384
2-(2-methyl-1-oxoisoquinolin-5-yl)oxy-N-(4-methylphenyl)acetamide
CID 43985187
methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate
CID 5215489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (CID 2149387) is ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is CCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3cc(C)cc(C)c3)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The InChIKey is QUOCMJFSHMIOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-29-22(27)14-30-20-7-5-6-19-18(20)8-9-25(23(19)28)13-21(26)24-17-11-15(2)10-16(3)12-17/h5-12H,4,13-14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate has a molecular weight of 408.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 2149387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).