3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione

C21H22N2O2 — CID 17462117

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)c(C)c1
InChIInChI=1S/C21H22N2O2/c1-14-7-8-18(15(2)11-14)23-20(24)12-19(21(23)25)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11,19H,9-10,12-13H2,1-2H3
InChIKeyYNOUUIQXRCAFIW-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.99
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 17462117) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID17462117
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)c(C)c1
InChIInChI=1S/C21H22N2O2/c1-14-7-8-18(15(2)11-14)23-20(24)12-19(21(23)25)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11,19H,9-10,12-13H2,1-2H3
InChIKeyYNOUUIQXRCAFIW-UHFFFAOYSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.99
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 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (CID 17462117) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)c(C)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is YNOUUIQXRCAFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-7-8-18(15(2)11-14)23-20(24)12-19(21(23)25)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11,19H,9-10,12-13H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 334.42 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 17462117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).