(3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H23BrN2O6 — CID 4063331

About (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 4063331) has the molecular formula C25H23BrN2O6 and a molecular weight of 527.37 g/mol. Its IUPAC name is (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 4063331
• Molecular Formula: C25H23BrN2O6
• Molecular Weight: 527.37 g/mol
• Exact Mass: 526.07
• IUPAC Name: (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(Br)c1)CC2
• InChI: InChI=1S/C25H23BrN2O6/c1-32-23-13-16-10-11-27(25(29)17-4-3-5-18(26)12-17)22(21(16)14-24(23)33-2)15-34-20-8-6-19(7-9-20)28(30)31/h3-9,12-14,22H,10-11,15H2,1-2H3
• InChIKey: PDTFDPJIUHXDKF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.37
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 4063331) is (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)C(COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1cccc(Br)c1)CC2.

What is the InChIKey of (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is PDTFDPJIUHXDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O6/c1-32-23-13-16-10-11-27(25(29)17-4-3-5-18(26)12-17)22(21(16)14-24(23)33-2)15-34-20-8-6-19(7-9-20)28(30)31/h3-9,12-14,22H,10-11,15H2,1-2H3.

What are the key properties of (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

(3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 527.37 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 4063331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).