ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

C23H24N2O6 — CID 3358859

IUPACethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3cccc(OC)c3)ccc12
InChIInChI=1S/C23H24N2O6/c1-4-30-23(28)15(2)31-20-10-6-9-19-18(20)11-12-25(22(19)27)14-21(26)24-16-7-5-8-17(13-16)29-3/h5-13,15H,4,14H2,1-3H3,(H,24,26)
InChIKeyGSTRBBKDGUUEOB-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.98
Rot. Bonds8

About ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 3358859) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID3358859
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3cccc(OC)c3)ccc12
InChIInChI=1S/C23H24N2O6/c1-4-30-23(28)15(2)31-20-10-6-9-19-18(20)11-12-25(22(19)27)14-21(26)24-16-7-5-8-17(13-16)29-3/h5-13,15H,4,14H2,1-3H3,(H,24,26)
InChIKeyGSTRBBKDGUUEOB-UHFFFAOYSA-N
XLogP2.98
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 3358859) is ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3cccc(OC)c3)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The InChIKey is GSTRBBKDGUUEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-4-30-23(28)15(2)31-20-10-6-9-19-18(20)11-12-25(22(19)27)14-21(26)24-16-7-5-8-17(13-16)29-3/h5-13,15H,4,14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 424.45 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 3358859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).