(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

C79H85F3N6O8S2 — CID 157398312

IUPAC(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
SMILESCCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CCC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(CO)cc12.O=C(/C=C/c1ccccc1)c1ccccc1.O=C(CC(c1ccccc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C29H33F3N4OS.C20H26N2O2.C15H14O4S.C15H12O/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;1-2-14-11-22-8-6-15(14)10-19(22)20(24)16-5-7-21-18-4-3-13(12-23)9-17(16)18;16-14(12-7-3-1-4-8-12)11-15(20(17,18)19)13-9-5-2-6-10-13;16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38);3-5,7,9,14-15,19-20,23-24H,2,6,8,10-12H2,1H3;1-10,15H,11H2,(H,17,18,19);1-12H/b;;;12-11+/t19?,20?,26?,27-;14?,15?,19?,20-;;/m11../s1
InChIKeyBMVOFEFPJXFWIY-DRMWIPBTSA-N
MW1367.71 g/mol
LogP15.55
Rot. Bonds18

About (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

(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 (PubChem CID 157398312) has the molecular formula C79H85F3N6O8S2 and a molecular weight of 1367.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157398312
Molecular FormulaC79H85F3N6O8S2
Molecular Weight1367.71 g/mol
Exact Mass1366.58
IUPAC Name(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
SMILESCCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CCC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(CO)cc12.O=C(/C=C/c1ccccc1)c1ccccc1.O=C(CC(c1ccccc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C29H33F3N4OS.C20H26N2O2.C15H14O4S.C15H12O/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;1-2-14-11-22-8-6-15(14)10-19(22)20(24)16-5-7-21-18-4-3-13(12-23)9-17(16)18;16-14(12-7-3-1-4-8-12)11-15(20(17,18)19)13-9-5-2-6-10-13;16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38);3-5,7,9,14-15,19-20,23-24H,2,6,8,10-12H2,1H3;1-10,15H,11H2,(H,17,18,19);1-12H/b;;;12-11+/t19?,20?,26?,27-;14?,15?,19?,20-;;/m11../s1
InChIKeyBMVOFEFPJXFWIY-DRMWIPBTSA-N
XLogP15.55
TPSA205.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.71
LogP ≤ 515.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;1-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]-3-phenylthiourea;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanamine;(3-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanol;4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylethyl]-6-methylquinoline;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;yttrium
CID 159938781
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
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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.CCC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(CO)cc12.O=C(/C=C/c1ccccc1)c1ccccc1.O=C(CC(c1ccccc1)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is BMVOFEFPJXFWIY-DRMWIPBTSA-N. The full InChI is InChI=1S/C29H33F3N4OS.C20H26N2O2.C15H14O4S.C15H12O/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;1-2-14-11-22-8-6-15(14)10-19(22)20(24)16-5-7-21-18-4-3-13(12-23)9-17(16)18;16-14(12-7-3-1-4-8-12)11-15(20(17,18)19)13-9-5-2-6-10-13;16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h4-6,8,10-12,14,19-20,26-27,37H,3,7,9,13,15-16H2,1-2H3,(H2,34,35,38);3-5,7,9,14-15,19-20,23-24H,2,6,8,10-12H2,1H3;1-10,15H,11H2,(H,17,18,19);1-12H/b;;;12-11+/t19?,20?,26?,27-;14?,15?,19?,20-;;/m11../s1.
What are the key properties of (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?
(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 has a molecular weight of 1367.71 g/mol, XLogP of 15.55, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157398312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).