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

C33H31F3N6O3 — CID 167314258

IUPACethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-methylquinoline-8-carboxylate
SMILESCCOC(=O)c1cc(CC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)cc(C)nc12
InChIInChI=1S/C33H31F3N6O3/c1-5-20-12-25-28(11-19(3)38-29(25)26(13-20)32(44)45-6-2)42-9-7-22-23(27-17-40(4)39-30(27)33(34,35)36)14-21(15-24(22)31(42)43)16-41-10-8-37-18-41/h8,10-15,17-18H,5-7,9,16H2,1-4H3
InChIKeyJYMOMEDRXOUDGG-UHFFFAOYSA-N
MW616.64 g/mol
LogP6.15
Rot. Bonds7

About ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-methylquinoline-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]-2-methylquinoline-8-carboxylate (PubChem CID 167314258) has the molecular formula C33H31F3N6O3 and a molecular weight of 616.64 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]-2-methylquinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-methylquinoline-8-carboxylate
PubChem CID167314258
Molecular FormulaC33H31F3N6O3
Molecular Weight616.64 g/mol
Exact Mass616.24
IUPAC Nameethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-methylquinoline-8-carboxylate
SMILESCCOC(=O)c1cc(CC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)cc(C)nc12
InChIInChI=1S/C33H31F3N6O3/c1-5-20-12-25-28(11-19(3)38-29(25)26(13-20)32(44)45-6-2)42-9-7-22-23(27-17-40(4)39-30(27)33(34,35)36)14-21(15-24(22)31(42)43)16-41-10-8-37-18-41/h8,10-15,17-18H,5-7,9,16H2,1-4H3
InChIKeyJYMOMEDRXOUDGG-UHFFFAOYSA-N
XLogP6.15
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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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]-2-methylquinoline-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]-2-methylquinoline-8-carboxylate (CID 167314258) is ethyl 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-methylquinoline-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]-2-methylquinoline-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]-2-methylquinoline-8-carboxylate is CCOC(=O)c1cc(CC)cc2c(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)cc(C)nc12.
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]-2-methylquinoline-8-carboxylate?
The InChIKey is JYMOMEDRXOUDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O3/c1-5-20-12-25-28(11-19(3)38-29(25)26(13-20)32(44)45-6-2)42-9-7-22-23(27-17-40(4)39-30(27)33(34,35)36)14-21(15-24(22)31(42)43)16-41-10-8-37-18-41/h8,10-15,17-18H,5-7,9,16H2,1-4H3.
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]-2-methylquinoline-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]-2-methylquinoline-8-carboxylate has a molecular weight of 616.64 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]-2-methylquinoline-8-carboxylate is sourced from PubChem (CID 167314258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).