3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

C29H28N2O3 — CID 110571504

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110571504) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
• PubChem CID: 110571504
• Molecular Formula: C29H28N2O3
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.21
• IUPAC Name: 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
• SMILES: CCCOc1cccc(N2C(=O)C(c3ccc(C)cc3)=C(N3CCc4ccccc4C3)C2=O)c1
• InChI: InChI=1S/C29H28N2O3/c1-3-17-34-25-10-6-9-24(18-25)31-28(32)26(22-13-11-20(2)12-14-22)27(29(31)33)30-16-15-21-7-4-5-8-23(21)19-30/h4-14,18H,3,15-17,19H2,1-2H3
• InChIKey: QAALHFDLJNOCEL-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?

The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (CID 110571504) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.

What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?

The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(c3ccc(C)cc3)=C(N3CCc4ccccc4C3)C2=O)c1.

What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?

The InChIKey is QAALHFDLJNOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-3-17-34-25-10-6-9-24(18-25)31-28(32)26(22-13-11-20(2)12-14-22)27(29(31)33)30-16-15-21-7-4-5-8-23(21)19-30/h4-14,18H,3,15-17,19H2,1-2H3.

What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 452.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110571504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).