4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide

C36H37F3N8O3 — CID 167314303

About 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide

4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide (PubChem CID 167314303) has the molecular formula C36H37F3N8O3 and a molecular weight of 686.74 g/mol. Its IUPAC name is 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide
• PubChem CID: 167314303
• Molecular Formula: C36H37F3N8O3
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.29
• IUPAC Name: 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C36H37F3N8O3/c1-21-13-31(28-16-24(50-4)17-29(32(28)41-21)34(48)42-23-5-9-44(2)10-6-23)47-11-7-25-26(30-19-45(3)43-33(30)36(37,38)39)14-22(15-27(25)35(47)49)18-46-12-8-40-20-46/h8,12-17,19-20,23H,5-7,9-11,18H2,1-4H3,(H,42,48)
• InChIKey: HCKHKBULIVIVBD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide?

The IUPAC name of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide (CID 167314303) is 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide.

What is the SMILES notation for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide?

The canonical SMILES for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide is COc1cc(C(=O)NC2CCN(C)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide?

The InChIKey is HCKHKBULIVIVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O3/c1-21-13-31(28-16-24(50-4)17-29(32(28)41-21)34(48)42-23-5-9-44(2)10-6-23)47-11-7-25-26(30-19-45(3)43-33(30)36(37,38)39)14-22(15-27(25)35(47)49)18-46-12-8-40-20-46/h8,12-17,19-20,23H,5-7,9-11,18H2,1-4H3,(H,42,48).

What are the key properties of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide?

4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide has a molecular weight of 686.74 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide is sourced from PubChem (CID 167314303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).