(3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione

C27H25BrN2O4 — CID 6555771

About (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione

(3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 6555771) has the molecular formula C27H25BrN2O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
• PubChem CID: 6555771
• Molecular Formula: C27H25BrN2O4
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.10
• IUPAC Name: (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
• SMILES: COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2
• InChI: InChI=1S/C27H25BrN2O4/c1-33-23-14-18-12-13-29(22-16-25(31)30(27(22)32)20-6-4-3-5-7-20)26(21(18)15-24(23)34-2)17-8-10-19(28)11-9-17/h3-11,14-15,22,26H,12-13,16H2,1-2H3/t22-,26-/m1/s1
• InChIKey: CHFZDZFEGRNZCK-ATIYNZHBSA-N
• XLogP: 4.75
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione (CID 6555771) is (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione is COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2.

What is the InChIKey of (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?

The InChIKey is CHFZDZFEGRNZCK-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H25BrN2O4/c1-33-23-14-18-12-13-29(22-16-25(31)30(27(22)32)20-6-4-3-5-7-20)26(21(18)15-24(23)34-2)17-8-10-19(28)11-9-17/h3-11,14-15,22,26H,12-13,16H2,1-2H3/t22-,26-/m1/s1.

What are the key properties of (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?

(3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 521.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 6555771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).