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

C37H39F3N8O2 — CID 167314472

IUPAC2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-1-yl]quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(N2CCN(C3COC3)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C37H39F3N8O2/c1-4-24-14-30-32(13-23(2)42-34(30)33(17-24)47-11-9-46(10-12-47)26-20-50-21-26)48-7-5-27-28(31-19-44(3)43-35(31)37(38,39)40)15-25(16-29(27)36(48)49)18-45-8-6-41-22-45/h6,8,13-17,19,22,26H,4-5,7,9-12,18,20-21H2,1-3H3
InChIKeyNFYRUAJRYUSATN-UHFFFAOYSA-N
MW684.77 g/mol
LogP5.49
Rot. Bonds7

About 2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-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-2-methyl-8-[4-(oxetan-3-yl)piperazin-1-yl]quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314472) has the molecular formula C37H39F3N8O2 and a molecular weight of 684.77 g/mol. Its IUPAC name is 2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-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 Name2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-1-yl]quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID167314472
Molecular FormulaC37H39F3N8O2
Molecular Weight684.77 g/mol
Exact Mass684.31
IUPAC Name2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-1-yl]quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(N2CCN(C3COC3)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C37H39F3N8O2/c1-4-24-14-30-32(13-23(2)42-34(30)33(17-24)47-11-9-46(10-12-47)26-20-50-21-26)48-7-5-27-28(31-19-44(3)43-35(31)37(38,39)40)15-25(16-29(27)36(48)49)18-45-8-6-41-22-45/h6,8,13-17,19,22,26H,4-5,7,9-12,18,20-21H2,1-3H3
InChIKeyNFYRUAJRYUSATN-UHFFFAOYSA-N
XLogP5.49
TPSA84.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

7-(imidazol-1-ylmethyl)-2-[6-methoxy-2-methyl-8-(4-methylpiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314461
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
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
4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide
CID 167314359
7-(imidazol-1-ylmethyl)-2-[6-methoxy-2-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314335
2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314231
2-[8-[2-(dimethylamino)ethyl-methylamino]-6-ethylquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314300
4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1-methylpiperidin-4-yl)quinoline-8-carboxamide
CID 167314303
2-[8-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-6-methoxyquinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314241
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
N-(azetidin-3-yl)-6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
CID 167314312
4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide
CID 167314494

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-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-2-methyl-8-[4-(oxetan-3-yl)piperazin-1-yl]quinolin-4-yl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314472) is 2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-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-2-methyl-8-[4-(oxetan-3-yl)piperazin-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-2-methyl-8-[4-(oxetan-3-yl)piperazin-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(C3COC3)CC2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-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 NFYRUAJRYUSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N8O2/c1-4-24-14-30-32(13-23(2)42-34(30)33(17-24)47-11-9-46(10-12-47)26-20-50-21-26)48-7-5-27-28(31-19-44(3)43-35(31)37(38,39)40)15-25(16-29(27)36(48)49)18-45-8-6-41-22-45/h6,8,13-17,19,22,26H,4-5,7,9-12,18,20-21H2,1-3H3.
What are the key properties of 2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-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-2-methyl-8-[4-(oxetan-3-yl)piperazin-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 684.77 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-2-methyl-8-[4-(oxetan-3-yl)piperazin-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 167314472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).