2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one

C29H24F3N7O4 — CID 167314246

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

2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314246) has the molecular formula C29H24F3N7O4 and a molecular weight of 591.55 g/mol. Its IUPAC name is 2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314246
• Molecular Formula: C29H24F3N7O4
• Molecular Weight: 591.55 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1ccc2nc(C)cc(N3CCc4c(cc(Cn5ccnc5[N+](=O)[O-])cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C29H24F3N7O4/c1-16-10-25(22-13-18(43-3)4-5-24(22)34-16)38-8-6-19-20(23-15-36(2)35-26(23)29(30,31)32)11-17(12-21(19)27(38)40)14-37-9-7-33-28(37)39(41)42/h4-5,7,9-13,15H,6,8,14H2,1-3H3
• InChIKey: YYAXXIZRWOUECC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 121.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 167314246) is 2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one is COc1ccc2nc(C)cc(N3CCc4c(cc(Cn5ccnc5[N+](=O)[O-])cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

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

The InChIKey is YYAXXIZRWOUECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O4/c1-16-10-25(22-13-18(43-3)4-5-24(22)34-16)38-8-6-19-20(23-15-36(2)35-26(23)29(30,31)32)11-17(12-21(19)27(38)40)14-37-9-7-33-28(37)39(41)42/h4-5,7,9-13,15H,6,8,14H2,1-3H3.

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

2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 591.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methoxy-2-methylquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-nitroimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).