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

C21H20N2O5 — CID 2149567

IUPACmethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C21H20N2O5/c1-27-20(25)14-28-18-9-5-8-17-16(18)10-11-23(21(17)26)13-19(24)22-12-15-6-3-2-4-7-15/h2-11H,12-14H2,1H3,(H,22,24)
InChIKeyOADJZAJLRCATAC-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.87
Rot. Bonds7

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

methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (PubChem CID 2149567) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
PubChem CID2149567
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C21H20N2O5/c1-27-20(25)14-28-18-9-5-8-17-16(18)10-11-23(21(17)26)13-19(24)22-12-15-6-3-2-4-7-15/h2-11H,12-14H2,1H3,(H,22,24)
InChIKeyOADJZAJLRCATAC-UHFFFAOYSA-N
XLogP1.87
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (CID 2149567) is methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is COC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12.
What is the InChIKey of methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The InChIKey is OADJZAJLRCATAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-27-20(25)14-28-18-9-5-8-17-16(18)10-11-23(21(17)26)13-19(24)22-12-15-6-3-2-4-7-15/h2-11H,12-14H2,1H3,(H,22,24).
What are the key properties of methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate has a molecular weight of 380.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 2149567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).