1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline

C24H21F3N2O3S — CID 144620263

IUPAC1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline
SMILESCCc1ncc(Cc2ccc3cccc(OSC(F)(F)F)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H21F3N2O3S/c1-4-19-18-12-22(31-3)21(30-2)11-17(18)15(13-28-19)10-16-9-8-14-6-5-7-20(23(14)29-16)32-33-24(25,26)27/h5-9,11-13H,4,10H2,1-3H3
InChIKeyXQJFODQFJIPNBA-UHFFFAOYSA-N
MW474.50 g/mol
LogP6.50
Rot. Bonds7

About 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline

1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline (PubChem CID 144620263) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline.

Molecular Properties

Compound Name1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline
PubChem CID144620263
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline
SMILESCCc1ncc(Cc2ccc3cccc(OSC(F)(F)F)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H21F3N2O3S/c1-4-19-18-12-22(31-3)21(30-2)11-17(18)15(13-28-19)10-16-9-8-14-6-5-7-20(23(14)29-16)32-33-24(25,26)27/h5-9,11-13H,4,10H2,1-3H3
InChIKeyXQJFODQFJIPNBA-UHFFFAOYSA-N
XLogP6.50
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethanol
CID 90117802
2-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetamide
CID 74538929
2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-ol
CID 90117756
1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline
CID 144620267
4-[(8-ethoxyquinolin-2-yl)methyl]-6,7-dimethoxyisoquinoline;methane
CID 158617122
2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine
CID 144620309
[2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate
CID 118543746
N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide
CID 90131174
1-ethyl-6,7-dimethoxy-4-(quinolin-3-ylmethyl)isoquinoline
CID 74539265
ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate
CID 74539328
2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetamide;dihydrochloride
CID 118114796
N-[(8-methoxyquinolin-2-yl)methyl]-3-methylpentan-3-amine
CID 106328471

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline?
The IUPAC name of 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline (CID 144620263) is 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline.
What is the SMILES notation for 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline?
The canonical SMILES for 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline is CCc1ncc(Cc2ccc3cccc(OSC(F)(F)F)c3n2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline?
The InChIKey is XQJFODQFJIPNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-4-19-18-12-22(31-3)21(30-2)11-17(18)15(13-28-19)10-16-9-8-14-6-5-7-20(23(14)29-16)32-33-24(25,26)27/h5-9,11-13H,4,10H2,1-3H3.
What are the key properties of 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline?
1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline has a molecular weight of 474.50 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline is sourced from PubChem (CID 144620263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).