1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline

C24H21F3N2O3S — CID 144620267

IUPAC1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline
SMILESCCc1ncc(Cc2cnc3ccc(OSC(F)(F)F)cc3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H21F3N2O3S/c1-4-20-19-11-23(31-3)22(30-2)10-18(19)16(13-29-20)8-14-7-15-9-17(32-33-24(25,26)27)5-6-21(15)28-12-14/h5-7,9-13H,4,8H2,1-3H3
InChIKeyATRWCAFHYQHUPG-UHFFFAOYSA-N
MW474.50 g/mol
LogP6.50
Rot. Bonds7

About 1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline

1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline (PubChem CID 144620267) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline.

Molecular Properties

Compound Name1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline
PubChem CID144620267
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline
SMILESCCc1ncc(Cc2cnc3ccc(OSC(F)(F)F)cc3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H21F3N2O3S/c1-4-20-19-11-23(31-3)22(30-2)10-18(19)16(13-29-20)8-14-7-15-9-17(32-33-24(25,26)27)5-6-21(15)28-12-14/h5-7,9-13H,4,8H2,1-3H3
InChIKeyATRWCAFHYQHUPG-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

1-ethyl-6,7-dimethoxy-4-(quinolin-3-ylmethyl)isoquinoline
CID 74539265
N-[3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]methanesulfonamide
CID 74539694
1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline
CID 144620263
2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid
CID 90117699
N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine
CID 141346176
4-[(2-azido-6-methoxyquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxyisoquinoline
CID 150297354
3-ethyl-6-(trifluoromethoxy)quinoline
CID 163899089
2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride
CID 74539193
6-ethoxy-7-methoxy-4-(quinolin-3-ylmethyl)isoquinoline;methane
CID 159414257
ethane;(6-methoxyquinolin-3-yl)methanol
CID 174710700
3-ethyl-6-(trifluoromethylsulfanyloxy)isoquinoline
CID 126629916
2,3-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridine
CID 175075241

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline?
The IUPAC name of 1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline (CID 144620267) is 1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline.
What is the SMILES notation for 1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline?
The canonical SMILES for 1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline is CCc1ncc(Cc2cnc3ccc(OSC(F)(F)F)cc3c2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline?
The InChIKey is ATRWCAFHYQHUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-4-20-19-11-23(31-3)22(30-2)10-18(19)16(13-29-20)8-14-7-15-9-17(32-33-24(25,26)27)5-6-21(15)28-12-14/h5-7,9-13H,4,8H2,1-3H3.
What are the key properties of 1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline?
1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-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-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline is sourced from PubChem (CID 144620267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).