Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

Name: Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₃H₂₄N₂O₅ — CID 5079010

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12

InChIInChI=1S/C23H24N2O5/c1-3-29-23(28)16(2)30-20-11-7-10-19-18(20)12-13-25(22(19)27)15-21(26)24-14-17-8-5-4-6-9-17/h4-13,16H,3,14-15H2,1-2H3,(H,24,26)

InChIKeyAKGMEKVYMYOZBT-UHFFFAOYSA-N

MW408.45 g/mol

LogP2.65

Rot. Bonds8

About Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 5079010) has the molecular formula C₂₃H₂₄N₂O₅ and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Name	Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID	5079010
Molecular Formula	C₂₃H₂₄N₂O₅
Molecular Weight	408.45 g/mol
Exact Mass	408.17
IUPAC Name	ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILES	CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChI	InChI=1S/C23H24N2O5/c1-3-29-23(28)16(2)30-20-11-7-10-19-18(20)12-13-25(22(19)27)15-21(26)24-14-17-8-5-4-6-9-17/h4-13,16H,3,14-15H2,1-2H3,(H,24,26)
InChIKey	AKGMEKVYMYOZBT-UHFFFAOYSA-N
XLogP	2.65
TPSA	86.63 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.45
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?

The IUPAC name of Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 5079010) is ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

What is the SMILES notation for Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?

The canonical SMILES for Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12.

What is the InChIKey of Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?

The InChIKey is AKGMEKVYMYOZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-29-23(28)16(2)30-20-11-7-10-19-18(20)12-13-25(22(19)27)15-21(26)24-14-17-8-5-4-6-9-17/h4-13,16H,3,14-15H2,1-2H3,(H,24,26).

What are the key properties of Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?

Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 408.45 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 5079010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 5079010 — identifiers, structure, computed properties (public domain)

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