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

C34H35F3N8O — CID 167314374

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

2-[6-ethyl-8-(4-methylpiperazin-1-yl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314374) has the molecular formula C34H35F3N8O and a molecular weight of 628.70 g/mol. Its IUPAC name is 2-[6-ethyl-8-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314374
• Molecular Formula: C34H35F3N8O
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.29
• IUPAC Name: 2-[6-ethyl-8-(4-methylpiperazin-1-yl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCc1cc(N2CCN(C)CC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C34H35F3N8O/c1-4-22-15-27-29(5-7-39-31(27)30(18-22)44-13-11-41(2)12-14-44)45-9-6-24-25(28-20-42(3)40-32(28)34(35,36)37)16-23(17-26(24)33(45)46)19-43-10-8-38-21-43/h5,7-8,10,15-18,20-21H,4,6,9,11-14,19H2,1-3H3
• InChIKey: BEDYOPFTLMEILP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 75.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-8-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314374) is 2-[6-ethyl-8-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1cc(N2CCN(C)CC2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

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

The InChIKey is BEDYOPFTLMEILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O/c1-4-22-15-27-29(5-7-39-31(27)30(18-22)44-13-11-41(2)12-14-44)45-9-6-24-25(28-20-42(3)40-32(28)34(35,36)37)16-23(17-26(24)33(45)46)19-43-10-8-38-21-43/h5,7-8,10,15-18,20-21H,4,6,9,11-14,19H2,1-3H3.

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

2-[6-ethyl-8-(4-methylpiperazin-1-yl)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 628.70 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-ethyl-8-(4-methylpiperazin-1-yl)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 167314374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).