ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate

C31H27F3N6O4 — CID 167314465

About ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate

ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate (PubChem CID 167314465) has the molecular formula C31H27F3N6O4 and a molecular weight of 604.59 g/mol. Its IUPAC name is ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate
• PubChem CID: 167314465
• Molecular Formula: C31H27F3N6O4
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.20
• IUPAC Name: ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate
• SMILES: CCOC(=O)c1cc(OC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc12
• InChI: InChI=1S/C31H27F3N6O4/c1-4-44-30(42)24-14-19(43-3)13-23-26(5-7-36-27(23)24)40-9-6-20-21(25-16-38(2)37-28(25)31(32,33)34)11-18(12-22(20)29(40)41)15-39-10-8-35-17-39/h5,7-8,10-14,16-17H,4,6,9,15H2,1-3H3
• InChIKey: ZFBOSDGCGZUGGT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 104.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate?

The IUPAC name of ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate (CID 167314465) is ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate.

What is the SMILES notation for ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate?

The canonical SMILES for ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate is CCOC(=O)c1cc(OC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc12.

What is the InChIKey of ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate?

The InChIKey is ZFBOSDGCGZUGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O4/c1-4-44-30(42)24-14-19(43-3)13-23-26(5-7-36-27(23)24)40-9-6-20-21(25-16-38(2)37-28(25)31(32,33)34)11-18(12-22(20)29(40)41)15-39-10-8-35-17-39/h5,7-8,10-14,16-17H,4,6,9,15H2,1-3H3.

What are the key properties of ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate?

ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate has a molecular weight of 604.59 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate is sourced from PubChem (CID 167314465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).