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

C30H27F3N6O2 — CID 167314231

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

2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314231) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314231
• Molecular Formula: C30H27F3N6O2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCc1cc(OC)c2cncc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C30H27F3N6O2/c1-4-18-9-22-24(27(12-18)41-3)13-35-14-26(22)39-7-5-20-21(25-16-37(2)36-28(25)30(31,32)33)10-19(11-23(20)29(39)40)15-38-8-6-34-17-38/h6,8-14,16-17H,4-5,7,15H2,1-3H3
• InChIKey: NIPCAGRGQFPKQD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314231) is 2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

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

The canonical SMILES for 2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1cc(OC)c2cncc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

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

The InChIKey is NIPCAGRGQFPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-4-18-9-22-24(27(12-18)41-3)13-35-14-26(22)39-7-5-20-21(25-16-37(2)36-28(25)30(31,32)33)10-19(11-23(20)29(39)40)15-38-8-6-34-17-38/h6,8-14,16-17H,4-5,7,15H2,1-3H3.

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

2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 560.58 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).