1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid

C44H47F3N4O5S2 — CID 161033612

IUPAC1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid
SMILESCCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.O=C(CC(c1ccccc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C29H33F3N4OS.C15H14O4S/c1-3-19-15-36-9-7-20(19)13-26(36)27(23-6-8-33-25-5-4-18(16-37)12-24(23)25)35-28(38)34-22-11-17(2)10-21(14-22)29(30,31)32;16-14(12-7-3-1-4-8-12)11-15(20(17,18)19)13-9-5-2-6-10-13/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38);1-10,15H,11H2,(H,17,18,19)/t19?,20?,26?,27-;/m1./s1
InChIKeyTZYNZYUEXSRHEH-IURJABGKSA-N
MW833.01 g/mol
LogP9.09
Rot. Bonds11

About 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid

1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid (PubChem CID 161033612) has the molecular formula C44H47F3N4O5S2 and a molecular weight of 833.01 g/mol. Its IUPAC name is 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid
PubChem CID161033612
Molecular FormulaC44H47F3N4O5S2
Molecular Weight833.01 g/mol
Exact Mass832.29
IUPAC Name1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid
SMILESCCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.O=C(CC(c1ccccc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C29H33F3N4OS.C15H14O4S/c1-3-19-15-36-9-7-20(19)13-26(36)27(23-6-8-33-25-5-4-18(16-37)12-24(23)25)35-28(38)34-22-11-17(2)10-21(14-22)29(30,31)32;16-14(12-7-3-1-4-8-12)11-15(20(17,18)19)13-9-5-2-6-10-13/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38);1-10,15H,11H2,(H,17,18,19)/t19?,20?,26?,27-;/m1./s1
InChIKeyTZYNZYUEXSRHEH-IURJABGKSA-N
XLogP9.09
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.01
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid with MolForge

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Related Compounds

1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 58077538
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea
CID 88560538
1-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 132273839
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 132273842
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea
CID 132273844
(E)-1,3-diphenylprop-2-en-1-one;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid
CID 157398312
anilino(phenyl)methanesulfonic acid;N,1-diphenylmethanimine;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 159977904
(2R)-2-amino-2-phenylethanol;(E)-1,3-diphenylprop-2-en-1-one;(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methanol;3-oxo-1,3-diphenylpropane-1-sulfonic acid;[(2S)-pyrrolidin-2-yl]methanol
CID 160018735

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid?
The IUPAC name of 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid (CID 161033612) is 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid.
What is the SMILES notation for 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid?
The canonical SMILES for 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid is CCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.O=C(CC(c1ccccc1)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid?
The InChIKey is TZYNZYUEXSRHEH-IURJABGKSA-N. The full InChI is InChI=1S/C29H33F3N4OS.C15H14O4S/c1-3-19-15-36-9-7-20(19)13-26(36)27(23-6-8-33-25-5-4-18(16-37)12-24(23)25)35-28(38)34-22-11-17(2)10-21(14-22)29(30,31)32;16-14(12-7-3-1-4-8-12)11-15(20(17,18)19)13-9-5-2-6-10-13/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38);1-10,15H,11H2,(H,17,18,19)/t19?,20?,26?,27-;/m1./s1.
What are the key properties of 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid?
1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid has a molecular weight of 833.01 g/mol, XLogP of 9.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;3-oxo-1,3-diphenylpropane-1-sulfonic acid is sourced from PubChem (CID 161033612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).