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

C30H28F3N7O2 — CID 166118870

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

2-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166118870) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 166118870
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: 2-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCOc1nc(CC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc12
• InChI: InChI=1S/C30H28F3N7O2/c1-4-19-14-23-25(6-8-35-26(23)28(36-19)42-5-2)40-10-7-20-21(24-16-38(3)37-27(24)30(31,32)33)12-18(13-22(20)29(40)41)15-39-11-9-34-17-39/h6,8-9,11-14,16-17H,4-5,7,10,15H2,1-3H3
• InChIKey: WJUXTVQVAYZUCL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 166118870) is 2-(8-ethoxy-6-ethyl-1,7-naphthyridin-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-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCOc1nc(CC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc12.

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

The InChIKey is WJUXTVQVAYZUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-4-19-14-23-25(6-8-35-26(23)28(36-19)42-5-2)40-10-7-20-21(24-16-38(3)37-27(24)30(31,32)33)12-18(13-22(20)29(40)41)15-39-11-9-34-17-39/h6,8-9,11-14,16-17H,4-5,7,10,15H2,1-3H3.

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

2-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 575.60 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166118870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).