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

C33H31F3N6O3 — CID 167314250

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

2-[6-ethyl-8-(oxetan-3-yloxymethyl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314250) has the molecular formula C33H31F3N6O3 and a molecular weight of 616.64 g/mol. Its IUPAC name is 2-[6-ethyl-8-(oxetan-3-yloxymethyl)quinolin-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-(oxetan-3-yloxymethyl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314250
• Molecular Formula: C33H31F3N6O3
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.24
• IUPAC Name: 2-[6-ethyl-8-(oxetan-3-yloxymethyl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCc1cc(COC2COC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C33H31F3N6O3/c1-3-20-10-22(16-45-23-17-44-18-23)30-27(11-20)29(4-6-38-30)42-8-5-24-25(28-15-40(2)39-31(28)33(34,35)36)12-21(13-26(24)32(42)43)14-41-9-7-37-19-41/h4,6-7,9-13,15,19,23H,3,5,8,14,16-18H2,1-2H3
• InChIKey: LJAZTLHAVAYHHL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 87.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-8-(oxetan-3-yloxymethyl)quinolin-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-(oxetan-3-yloxymethyl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314250) is 2-[6-ethyl-8-(oxetan-3-yloxymethyl)quinolin-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-(oxetan-3-yloxymethyl)quinolin-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-(oxetan-3-yloxymethyl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1cc(COC2COC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

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

The InChIKey is LJAZTLHAVAYHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O3/c1-3-20-10-22(16-45-23-17-44-18-23)30-27(11-20)29(4-6-38-30)42-8-5-24-25(28-15-40(2)39-31(28)33(34,35)36)12-21(13-26(24)32(42)43)14-41-9-7-37-19-41/h4,6-7,9-13,15,19,23H,3,5,8,14,16-18H2,1-2H3.

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

2-[6-ethyl-8-(oxetan-3-yloxymethyl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 616.64 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-ethyl-8-(oxetan-3-yloxymethyl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).