[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C21H18N2O5 — CID 2387385

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H18N2O5/c24-18(22-10-9-14-5-1-2-6-15(14)11-22)13-28-19(25)12-23-20(26)16-7-3-4-8-17(16)21(23)27/h1-8H,9-13H2
InChIKeyDAQMOLREIBCKGF-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.41
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2387385) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2387385
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H18N2O5/c24-18(22-10-9-14-5-1-2-6-15(14)11-22)13-28-19(25)12-23-20(26)16-7-3-4-8-17(16)21(23)27/h1-8H,9-13H2
InChIKeyDAQMOLREIBCKGF-UHFFFAOYSA-N
XLogP1.41
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-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

Related Compounds

Phthalimide, N-((morpholinocarbonyl)methyl)-
CID 95006
1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
2,2'-(Oxybis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
CID 247817
ST012869
CID 779502
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
N-Phthaloylglycine tert.-butyl ester
CID 239996
Methyl 2-phthalimidoacetate
CID 277790
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 3134071
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2387385) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is DAQMOLREIBCKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-18(22-10-9-14-5-1-2-6-15(14)11-22)13-28-19(25)12-23-20(26)16-7-3-4-8-17(16)21(23)27/h1-8H,9-13H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 378.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2387385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).