2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C29H25F3N6O2 — CID 167314308

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

2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314308) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314308
• Molecular Formula: C29H25F3N6O2
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1ccc2nccc(N3CCc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C29H25F3N6O2/c1-17-33-9-11-37(17)15-18-12-21(24-16-36(2)35-27(24)29(30,31)32)20-7-10-38(28(39)22(20)13-18)26-6-8-34-25-5-4-19(40-3)14-23(25)26/h4-6,8-9,11-14,16H,7,10,15H2,1-3H3
• InChIKey: VVXYRLJKLOHQDR-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314308) is 2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is COc1ccc2nccc(N3CCc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

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

The InChIKey is VVXYRLJKLOHQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-17-33-9-11-37(17)15-18-12-21(24-16-36(2)35-27(24)29(30,31)32)20-7-10-38(28(39)22(20)13-18)26-6-8-34-25-5-4-19(40-3)14-23(25)26/h4-6,8-9,11-14,16H,7,10,15H2,1-3H3.

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

2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 546.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).