[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane

C148H187F12N13O11 — CID 160757194

IUPAC[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane
SMILESC.C.C.C.C.CC(C)C[C@H](CO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCNC(=O)[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@@H]2O1.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC3[C@H]4CNC[C@@H]34)CC[C@H]1[C@H](c1ccccc1)N2.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C4CC4)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C26H33F3N2O2.C25H28F3N3O.2C24H28F3N3O2.2C22H25NO2.5CH4/c1-16(2)12-19(15-32)30-14-20-9-10-21-24(17-6-4-3-5-7-17)31-23-11-8-18(26(27,28)29)13-22(23)25(21)33-20;26-25(27,28)15-6-9-21-18(10-15)24-17(22(31-21)14-4-2-1-3-5-14)8-7-16(32-24)11-30-23-19-12-29-13-20(19)23;1-30(2)14-21(31)28-13-17-9-10-18-22(15-6-4-3-5-7-15)29-20-11-8-16(24(25,26)27)12-19(20)23(18)32-17;1-30(2)13-12-28-23(31)20-11-9-17-21(15-6-4-3-5-7-15)29-19-10-8-16(24(25,26)27)14-18(19)22(17)32-20;2*24-13-17-9-10-18-21(15-4-2-1-3-5-15)23-20-11-8-16(14-6-7-14)12-19(20)22(18)25-17;;;;;/h3-8,11,13,16,19-21,24-25,30-32H,9-10,12,14-15H2,1-2H3;1-6,9-10,16-17,19-20,22-24,29-31H,7-8,11-13H2;3-8,11-12,17-18,22-23,29H,9-10,13-14H2,1-2H3,(H,28,31);3-8,10,14,17,20-22,29H,9,11-13H2,1-2H3,(H,28,31);2*1-5,8,11-12,14,17-18,21-24H,6-7,9-10,13H2;5*1H4/t19-,20-,21+,24+,25+;16-,17+,19-,20+,22+,23?,24+;17-,18+,22+,23+;17-,20+,21-,22-;2*17-,18+,21+,22+;;;;;/m111110...../s1
InChIKeyRXOYHQCLHJDELB-GFVPYVLKSA-N
MW2552.18 g/mol
LogP31.29
Rot. Bonds27

About [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane

[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane (PubChem CID 160757194) has the molecular formula C148H187F12N13O11 and a molecular weight of 2552.18 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane.

Molecular Properties

Compound Name[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane
PubChem CID160757194
Molecular FormulaC148H187F12N13O11
Molecular Weight2552.18 g/mol
Exact Mass2550.43
IUPAC Name[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane
SMILESC.C.C.C.C.CC(C)C[C@H](CO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCNC(=O)[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@@H]2O1.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC3[C@H]4CNC[C@@H]34)CC[C@H]1[C@H](c1ccccc1)N2.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C4CC4)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C26H33F3N2O2.C25H28F3N3O.2C24H28F3N3O2.2C22H25NO2.5CH4/c1-16(2)12-19(15-32)30-14-20-9-10-21-24(17-6-4-3-5-7-17)31-23-11-8-18(26(27,28)29)13-22(23)25(21)33-20;26-25(27,28)15-6-9-21-18(10-15)24-17(22(31-21)14-4-2-1-3-5-14)8-7-16(32-24)11-30-23-19-12-29-13-20(19)23;1-30(2)14-21(31)28-13-17-9-10-18-22(15-6-4-3-5-7-15)29-20-11-8-16(24(25,26)27)12-19(20)23(18)32-17;1-30(2)13-12-28-23(31)20-11-9-17-21(15-6-4-3-5-7-15)29-19-10-8-16(24(25,26)27)14-18(19)22(17)32-20;2*24-13-17-9-10-18-21(15-4-2-1-3-5-15)23-20-11-8-16(14-6-7-14)12-19(20)22(18)25-17;;;;;/h3-8,11,13,16,19-21,24-25,30-32H,9-10,12,14-15H2,1-2H3;1-6,9-10,16-17,19-20,22-24,29-31H,7-8,11-13H2;3-8,11-12,17-18,22-23,29H,9-10,13-14H2,1-2H3,(H,28,31);3-8,10,14,17,20-22,29H,9,11-13H2,1-2H3,(H,28,31);2*1-5,8,11-12,14,17-18,21-24H,6-7,9-10,13H2;5*1H4/t19-,20-,21+,24+,25+;16-,17+,19-,20+,22+,23?,24+;17-,18+,22+,23+;17-,20+,21-,22-;2*17-,18+,21+,22+;;;;;/m111110...../s1
InChIKeyRXOYHQCLHJDELB-GFVPYVLKSA-N
XLogP31.29
TPSA289.02 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms184
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002552.18
LogP ≤ 531.29
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Analyze [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane?
The IUPAC name of [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane (CID 160757194) is [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane.
What is the SMILES notation for [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane?
The canonical SMILES for [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane is C.C.C.C.C.CC(C)C[C@H](CO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCNC(=O)[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@@H]2O1.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC3[C@H]4CNC[C@@H]34)CC[C@H]1[C@H](c1ccccc1)N2.OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C4CC4)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane?
The InChIKey is RXOYHQCLHJDELB-GFVPYVLKSA-N. The full InChI is InChI=1S/C26H33F3N2O2.C25H28F3N3O.2C24H28F3N3O2.2C22H25NO2.5CH4/c1-16(2)12-19(15-32)30-14-20-9-10-21-24(17-6-4-3-5-7-17)31-23-11-8-18(26(27,28)29)13-22(23)25(21)33-20;26-25(27,28)15-6-9-21-18(10-15)24-17(22(31-21)14-4-2-1-3-5-14)8-7-16(32-24)11-30-23-19-12-29-13-20(19)23;1-30(2)14-21(31)28-13-17-9-10-18-22(15-6-4-3-5-7-15)29-20-11-8-16(24(25,26)27)12-19(20)23(18)32-17;1-30(2)13-12-28-23(31)20-11-9-17-21(15-6-4-3-5-7-15)29-19-10-8-16(24(25,26)27)14-18(19)22(17)32-20;2*24-13-17-9-10-18-21(15-4-2-1-3-5-15)23-20-11-8-16(14-6-7-14)12-19(20)22(18)25-17;;;;;/h3-8,11,13,16,19-21,24-25,30-32H,9-10,12,14-15H2,1-2H3;1-6,9-10,16-17,19-20,22-24,29-31H,7-8,11-13H2;3-8,11-12,17-18,22-23,29H,9-10,13-14H2,1-2H3,(H,28,31);3-8,10,14,17,20-22,29H,9,11-13H2,1-2H3,(H,28,31);2*1-5,8,11-12,14,17-18,21-24H,6-7,9-10,13H2;5*1H4/t19-,20-,21+,24+,25+;16-,17+,19-,20+,22+,23?,24+;17-,18+,22+,23+;17-,20+,21-,22-;2*17-,18+,21+,22+;;;;;/m111110...../s1.
What are the key properties of [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane?
[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane has a molecular weight of 2552.18 g/mol, XLogP of 31.29, 27 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2S,4aR,5S,10bR)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2R)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-4-methylpentan-1-ol;(1R,5S)-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]-3-azabicyclo[3.1.0]hexan-6-amine;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]-2-(dimethylamino)acetamide;methane is sourced from PubChem (CID 160757194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).