2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile

C23H18Cl3N3O2 — CID 3380851

About 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile

2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile (PubChem CID 3380851) has the molecular formula C23H18Cl3N3O2 and a molecular weight of 474.78 g/mol. Its IUPAC name is 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
• PubChem CID: 3380851
• Molecular Formula: C23H18Cl3N3O2
• Molecular Weight: 474.78 g/mol
• Exact Mass: 473.05
• IUPAC Name: 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(c1nc(Cl)c(C#N)c(Cl)c1Cl)CC2
• InChI: InChI=1S/C23H18Cl3N3O2/c1-30-17-10-14-8-9-29(23-20(25)19(24)16(12-27)22(26)28-23)21(13-6-4-3-5-7-13)15(14)11-18(17)31-2/h3-7,10-11,21H,8-9H2,1-2H3
• InChIKey: ZBFSUHKGVJOPCK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 58.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.78
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile?

The IUPAC name of 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile (CID 3380851) is 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile?

The canonical SMILES for 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile is COc1cc2c(cc1OC)C(c1ccccc1)N(c1nc(Cl)c(C#N)c(Cl)c1Cl)CC2.

What is the InChIKey of 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile?

The InChIKey is ZBFSUHKGVJOPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3O2/c1-30-17-10-14-8-9-29(23-20(25)19(24)16(12-27)22(26)28-23)21(13-6-4-3-5-7-13)15(14)11-18(17)31-2/h3-7,10-11,21H,8-9H2,1-2H3.

What are the key properties of 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile?

2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile has a molecular weight of 474.78 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trichloro-6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 3380851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).