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

C23H24N2O5 — CID 4597675

IUPACethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C)cc3)ccc12
InChIInChI=1S/C23H24N2O5/c1-4-29-23(28)16(3)30-20-7-5-6-19-18(20)12-13-25(22(19)27)14-21(26)24-17-10-8-15(2)9-11-17/h5-13,16H,4,14H2,1-3H3,(H,24,26)
InChIKeyJYYSEUPORZMMMG-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.28
Rot. Bonds7

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

ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 4597675) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID4597675
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C)cc3)ccc12
InChIInChI=1S/C23H24N2O5/c1-4-29-23(28)16(3)30-20-7-5-6-19-18(20)12-13-25(22(19)27)14-21(26)24-17-10-8-15(2)9-11-17/h5-13,16H,4,14H2,1-3H3,(H,24,26)
InChIKeyJYYSEUPORZMMMG-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 4597675) is ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C)cc3)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The InChIKey is JYYSEUPORZMMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-29-23(28)16(3)30-20-7-5-6-19-18(20)12-13-25(22(19)27)14-21(26)24-17-10-8-15(2)9-11-17/h5-13,16H,4,14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
ethyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 408.45 g/mol, XLogP of 3.28, 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-(4-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 4597675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).