ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C19H20N2O3 — CID 89240022

IUPACethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(-c3ccc(N)cc3)ccc2C1=O
InChIInChI=1S/C19H20N2O3/c1-2-24-18(22)12-21-10-9-15-11-14(5-8-17(15)19(21)23)13-3-6-16(20)7-4-13/h3-8,11H,2,9-10,12,20H2,1H3
InChIKeyCJIFWJKGUBTGEI-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.50
Rot. Bonds4

About ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 89240022) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID89240022
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(-c3ccc(N)cc3)ccc2C1=O
InChIInChI=1S/C19H20N2O3/c1-2-24-18(22)12-21-10-9-15-11-14(5-8-17(15)19(21)23)13-3-6-16(20)7-4-13/h3-8,11H,2,9-10,12,20H2,1H3
InChIKeyCJIFWJKGUBTGEI-UHFFFAOYSA-N
XLogP2.50
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate 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 ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 89240022) is ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(-c3ccc(N)cc3)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is CJIFWJKGUBTGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-2-24-18(22)12-21-10-9-15-11-14(5-8-17(15)19(21)23)13-3-6-16(20)7-4-13/h3-8,11H,2,9-10,12,20H2,1H3.
What are the key properties of ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 324.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 89240022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).