ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

C22H22N2O5 — CID 2149416

IUPACethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C22H22N2O5/c1-2-28-21(26)15-29-19-10-6-9-18-17(19)11-12-24(22(18)27)14-20(25)23-13-16-7-4-3-5-8-16/h3-12H,2,13-15H2,1H3,(H,23,25)
InChIKeyHQADNUGOZGRYTL-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.26
Rot. Bonds8

About ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (PubChem CID 2149416) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
PubChem CID2149416
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C22H22N2O5/c1-2-28-21(26)15-29-19-10-6-9-18-17(19)11-12-24(22(18)27)14-20(25)23-13-16-7-4-3-5-8-16/h3-12H,2,13-15H2,1H3,(H,23,25)
InChIKeyHQADNUGOZGRYTL-UHFFFAOYSA-N
XLogP2.26
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.26
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-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (CID 2149416) is ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The InChIKey is HQADNUGOZGRYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-28-21(26)15-29-19-10-6-9-18-17(19)11-12-24(22(18)27)14-20(25)23-13-16-7-4-3-5-8-16/h3-12H,2,13-15H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate has a molecular weight of 394.43 g/mol, XLogP of 2.26, 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]oxyacetate is sourced from PubChem (CID 2149416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).