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

C26H21N3O4 — CID 110542726

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542726) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
• PubChem CID: 110542726
• Molecular Formula: C26H21N3O4
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.15
• IUPAC Name: 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
• SMILES: Cc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCc3ccccc3C2)C1=O
• InChI: InChI=1S/C26H21N3O4/c1-17-6-2-5-9-22(17)28-25(30)23(19-10-12-21(13-11-19)29(32)33)24(26(28)31)27-15-14-18-7-3-4-8-20(18)16-27/h2-13H,14-16H2,1H3
• InChIKey: YELQRSRGAZKMCL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542726) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

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

The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCc3ccccc3C2)C1=O.

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

The InChIKey is YELQRSRGAZKMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-17-6-2-5-9-22(17)28-25(30)23(19-10-12-21(13-11-19)29(32)33)24(26(28)31)27-15-14-18-7-3-4-8-20(18)16-27/h2-13H,14-16H2,1H3.

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 439.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).