ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

C24H26N2O6 — CID 2149486

IUPACethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12
InChIInChI=1S/C24H26N2O6/c1-4-30-18-11-9-17(10-12-18)25-22(27)15-26-14-13-19-20(23(26)28)7-6-8-21(19)32-16(3)24(29)31-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyRXWRDFJTHFVOHG-MRXNPFEDSA-N
MW438.48 g/mol
LogP3.37
Rot. Bonds9

About ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 2149486) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID2149486
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Nameethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12
InChIInChI=1S/C24H26N2O6/c1-4-30-18-11-9-17(10-12-18)25-22(27)15-26-14-13-19-20(23(26)28)7-6-8-21(19)32-16(3)24(29)31-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyRXWRDFJTHFVOHG-MRXNPFEDSA-N
XLogP3.37
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate with MolForge

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Related Compounds

ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate
CID 2149500
ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 42399384
ethyl 2-[2-[2-(2-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4141083
ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149387
N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928850
2-(5-methoxy-1-oxoisoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2149362
ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149405
N-(2,4-dimethoxyphenyl)-2-(5-methoxy-1-oxoisoquinolin-2-yl)acetamide
CID 2149356
ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149417
N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354346
N-(4-ethoxyphenyl)-2-(3-propan-2-yloxyanilino)acetamide
CID 54830003
N-(4-ethoxyphenyl)-3-hydroxybutanamide
CID 14130

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 2149486) is ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12.
What is the InChIKey of ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The InChIKey is RXWRDFJTHFVOHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-4-30-18-11-9-17(10-12-18)25-22(27)15-26-14-13-19-20(23(26)28)7-6-8-21(19)32-16(3)24(29)31-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,25,27)/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 438.48 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 2149486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).