7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C36H39F3N8O3 — CID 167314240

About 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314240) has the molecular formula C36H39F3N8O3 and a molecular weight of 688.76 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314240
• Molecular Formula: C36H39F3N8O3
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.31
• IUPAC Name: 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: COCCN1CCN(Cc2cc(OC)cc3c(N4CCc5c(cc(Cn6ccnc6)cc5-c5cn(C)nc5C(F)(F)F)C4=O)ccnc23)CC1
• InChI: InChI=1S/C36H39F3N8O3/c1-43-22-31(34(42-43)36(37,38)39)28-16-24(20-46-9-7-40-23-46)17-29-27(28)5-8-47(35(29)48)32-4-6-41-33-25(18-26(50-3)19-30(32)33)21-45-12-10-44(11-13-45)14-15-49-2/h4,6-7,9,16-19,22-23H,5,8,10-15,20-21H2,1-3H3
• InChIKey: RHILXOGDPHLXJW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 93.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314240) is 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is COCCN1CCN(Cc2cc(OC)cc3c(N4CCc5c(cc(Cn6ccnc6)cc5-c5cn(C)nc5C(F)(F)F)C4=O)ccnc23)CC1.

What is the InChIKey of 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is RHILXOGDPHLXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N8O3/c1-43-22-31(34(42-43)36(37,38)39)28-16-24(20-46-9-7-40-23-46)17-29-27(28)5-8-47(35(29)48)32-4-6-41-33-25(18-26(50-3)19-30(32)33)21-45-12-10-44(11-13-45)14-15-49-2/h4,6-7,9,16-19,22-23H,5,8,10-15,20-21H2,1-3H3.

What are the key properties of 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 688.76 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).