2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione

C25H20N2O3 — CID 110343489

IUPAC2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H20N2O3/c28-23(26-14-13-18-5-1-2-6-19(18)16-26)15-17-9-11-20(12-10-17)27-24(29)21-7-3-4-8-22(21)25(27)30/h1-12H,13-16H2
InChIKeyVOZQDZKDLFFMJE-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.61
Rot. Bonds3

About 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione

2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione (PubChem CID 110343489) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
PubChem CID110343489
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H20N2O3/c28-23(26-14-13-18-5-1-2-6-19(18)16-26)15-17-9-11-20(12-10-17)27-24(29)21-7-3-4-8-22(21)25(27)30/h1-12H,13-16H2
InChIKeyVOZQDZKDLFFMJE-UHFFFAOYSA-N
XLogP3.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
CID 110343473
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
3-chloro-4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 1408516
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 110437097
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione (CID 110343489) is 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione is O=C(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione?
The InChIKey is VOZQDZKDLFFMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c28-23(26-14-13-18-5-1-2-6-19(18)16-26)15-17-9-11-20(12-10-17)27-24(29)21-7-3-4-8-22(21)25(27)30/h1-12H,13-16H2.
What are the key properties of 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione?
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 110343489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).