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

C30H28F3N7O — CID 167314365

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

2-[8-(aminomethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314365) has the molecular formula C30H28F3N7O and a molecular weight of 559.60 g/mol. Its IUPAC name is 2-[8-(aminomethyl)-6-ethylquinolin-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-(aminomethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314365
• Molecular Formula: C30H28F3N7O
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.23
• IUPAC Name: 2-[8-(aminomethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCc1cc(CN)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C30H28F3N7O/c1-3-18-10-20(14-34)27-24(11-18)26(4-6-36-27)40-8-5-21-22(25-16-38(2)37-28(25)30(31,32)33)12-19(13-23(21)29(40)41)15-39-9-7-35-17-39/h4,6-7,9-13,16-17H,3,5,8,14-15,34H2,1-2H3
• InChIKey: RUYVWJPMWNRYOO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-(aminomethyl)-6-ethylquinolin-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-(aminomethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314365) is 2-[8-(aminomethyl)-6-ethylquinolin-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-(aminomethyl)-6-ethylquinolin-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-(aminomethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1cc(CN)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

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

The InChIKey is RUYVWJPMWNRYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O/c1-3-18-10-20(14-34)27-24(11-18)26(4-6-36-27)40-8-5-21-22(25-16-38(2)37-28(25)30(31,32)33)12-19(13-23(21)29(40)41)15-39-9-7-35-17-39/h4,6-7,9-13,16-17H,3,5,8,14-15,34H2,1-2H3.

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

2-[8-(aminomethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 559.60 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(aminomethyl)-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).