7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C47H37F3N6O2 — CID 167314509

About 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314509) has the molecular formula C47H37F3N6O2 and a molecular weight of 774.85 g/mol. Its IUPAC name is 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314509
• Molecular Formula: C47H37F3N6O2
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.29
• IUPAC Name: 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1ccc2cncc(N3CCc4c(cc(C(O)c5cncn5C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C47H37F3N6O2/c1-30-18-19-31-25-51-26-41(37(31)22-30)55-21-20-36-38(40-28-54(2)53-44(40)47(48,49)50)23-32(24-39(36)45(55)58)43(57)42-27-52-29-56(42)46(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-19,22-29,43,57H,20-21H2,1-2H3
• InChIKey: RWIXFOVABHGHLH-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314509) is 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1ccc2cncc(N3CCc4c(cc(C(O)c5cncn5C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is RWIXFOVABHGHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37F3N6O2/c1-30-18-19-31-25-51-26-41(37(31)22-30)55-21-20-36-38(40-28-54(2)53-44(40)47(48,49)50)23-32(24-39(36)45(55)58)43(57)42-27-52-29-56(42)46(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-19,22-29,43,57H,20-21H2,1-2H3.

What are the key properties of 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 774.85 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[hydroxy-(3-tritylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).