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

C31H28F3N7O3 — CID 166118847

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

ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylate (PubChem CID 166118847) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylate
• PubChem CID: 166118847
• Molecular Formula: C31H28F3N7O3
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.22
• IUPAC Name: ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylate
• SMILES: CCOC(=O)c1nc(CC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc12
• InChI: InChI=1S/C31H28F3N7O3/c1-4-19-14-23-25(6-8-36-26(23)27(37-19)30(43)44-5-2)41-10-7-20-21(24-16-39(3)38-28(24)31(32,33)34)12-18(13-22(20)29(41)42)15-40-11-9-35-17-40/h6,8-9,11-14,16-17H,4-5,7,10,15H2,1-3H3
• InChIKey: YSNZRGQWYXFSEZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 108.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylate (CID 166118847) is ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylate.

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

The canonical SMILES for ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylate is CCOC(=O)c1nc(CC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)ccnc12.

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

The InChIKey is YSNZRGQWYXFSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-4-19-14-23-25(6-8-36-26(23)27(37-19)30(43)44-5-2)41-10-7-20-21(24-16-39(3)38-28(24)31(32,33)34)12-18(13-22(20)29(41)42)15-40-11-9-35-17-40/h6,8-9,11-14,16-17H,4-5,7,10,15H2,1-3H3.

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

ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylate has a molecular weight of 603.61 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-1,7-naphthyridine-8-carboxylate is sourced from PubChem (CID 166118847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).