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

C20H20N2O2 — CID 45145663

IUPAC1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCc3ccccc3C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c23-19-12-18(20(24)22(19)13-15-6-2-1-3-7-15)21-11-10-16-8-4-5-9-17(16)14-21/h1-9,18H,10-14H2
InChIKeyHZXODWWHQNWBQA-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.37
Rot. Bonds3

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

1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (PubChem CID 45145663) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
PubChem CID45145663
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCc3ccccc3C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c23-19-12-18(20(24)22(19)13-15-6-2-1-3-7-15)21-11-10-16-8-4-5-9-17(16)14-21/h1-9,18H,10-14H2
InChIKeyHZXODWWHQNWBQA-UHFFFAOYSA-N
XLogP2.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Praziquantel
CID 4891
Arpraziquantel
CID 445900
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
(2S)-1-(2-{[2-methyl-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11581458
(2S)-1-(2-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11717090
(2S)-1-[(2S)-2-amino-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanoyl]pyrrolidine-2-carbonitrile
CID 23646025
2-amino-1-(2,3-dihydro-1H-isoindol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butane-1,4-dione
CID 23646032
Praziquantel, (S)-
CID 1917817
(2S)-1-(2-{[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11515912
(2S)-1-(2-{[(2S)-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11617338
2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 3134071
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4885140

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (CID 45145663) is 1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is O=C1CC(N2CCc3ccccc3C2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is HZXODWWHQNWBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-19-12-18(20(24)22(19)13-15-6-2-1-3-7-15)21-11-10-16-8-4-5-9-17(16)14-21/h1-9,18H,10-14H2.
What are the key properties of 1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 320.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45145663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).