About [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane
[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane (PubChem CID 159200017) has the molecular formula C135H177F11N12O10
and a molecular weight of 2336.95 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane.
Frequently Asked Questions
What is the IUPAC name of [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane?
The IUPAC name of [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane (CID 159200017) is [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane.
What is the SMILES notation for [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane?
The canonical SMILES for [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane is C.C.C.C.C.CC(C)c1ccc2c(c1)[C@@H]1O[C@H](CO)CC[C@@H]1[C@@H](c1ccc(F)cc1)N2.CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccc(F)cc1)N2.CN(C)CCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.COCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C1CCN(C(C)=O)CC1.NCCCN(Cc1ccccc1)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane?
The InChIKey is KPDZGQFBGUGXFZ-PSRPFRKNSA-N. The full InChI is InChI=1S/C30H38F3N3O3.C30H34F3N3O.C26H33F3N4O2.2C22H26FNO2.5CH4/c1-20(37)35-14-12-23(13-15-35)36(16-17-38-2)19-24-9-10-25-28(21-6-4-3-5-7-21)34-27-11-8-22(30(31,32)33)18-26(27)29(25)39-24;31-30(32,33)23-12-15-27-26(18-23)29-25(28(35-27)22-10-5-2-6-11-22)14-13-24(37-29)20-36(17-7-16-34)19-21-8-3-1-4-9-21;1-33(2)14-6-13-30-25(34)31-16-19-10-11-20-23(17-7-4-3-5-8-17)32-22-12-9-18(26(27,28)29)15-21(22)24(20)35-19;2*1-13(2)15-5-10-20-19(11-15)22-18(9-8-17(12-25)26-22)21(24-20)14-3-6-16(23)7-4-14;;;;;/h3-8,11,18,23-25,28-29,34H,9-10,12-17,19H2,1-2H3;1-6,8-12,15,18,24-25,28-29,35H,7,13-14,16-17,19-20,34H2;3-5,7-9,12,15,19-20,23-24,32H,6,10-11,13-14,16H2,1-2H3,(H2,30,31,34);2*3-7,10-11,13,17-18,21-22,24-25H,8-9,12H2,1-2H3;5*1H4/t2*24-,25+,28+,29+;19-,20+,23+,24+;2*17-,18+,21+,22+;;;;;/m11110...../s1.
What are the key properties of [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane?
[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane has a molecular weight of 2336.95 g/mol, XLogP of 30.26, 28 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N'-benzylpropane-1,3-diamine;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(dimethylamino)propyl]urea;1-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-(2-methoxyethyl)amino]piperidin-1-yl]ethanone;methane is sourced from PubChem (CID 159200017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).