2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione

C25H20N2O2 — CID 70480470

IUPAC2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione
SMILESCCC1(N2C(=O)c3ccccc3C2=O)Cc2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C25H20N2O2/c1-2-25(27-23(28)20-14-8-9-15-21(20)24(27)29)16-18-12-6-7-13-19(18)22(26-25)17-10-4-3-5-11-17/h3-15H,2,16H2,1H3
InChIKeyGGTBTLAJYDGVEX-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.48
Rot. Bonds3

About 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione

2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione (PubChem CID 70480470) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione
PubChem CID70480470
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione
SMILESCCC1(N2C(=O)c3ccccc3C2=O)Cc2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C25H20N2O2/c1-2-25(27-23(28)20-14-8-9-15-21(20)24(27)29)16-18-12-6-7-13-19(18)22(26-25)17-10-4-3-5-11-17/h3-15H,2,16H2,1H3
InChIKeyGGTBTLAJYDGVEX-UHFFFAOYSA-N
XLogP4.48
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione (CID 70480470) is 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione is CCC1(N2C(=O)c3ccccc3C2=O)Cc2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione?
The InChIKey is GGTBTLAJYDGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-2-25(27-23(28)20-14-8-9-15-21(20)24(27)29)16-18-12-6-7-13-19(18)22(26-25)17-10-4-3-5-11-17/h3-15H,2,16H2,1H3.
What are the key properties of 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione?
2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione has a molecular weight of 380.45 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-phenyl-4H-isoquinolin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 70480470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).