1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane

C126H155F7N6O12S — CID 160669867

About 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane

1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane (PubChem CID 160669867) has the molecular formula C126H155F7N6O12S and a molecular weight of 2110.71 g/mol. Its IUPAC name is 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane.

Molecular Properties

• Compound Name: 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane
• PubChem CID: 160669867
• Molecular Formula: C126H155F7N6O12S
• Molecular Weight: 2110.71 g/mol
• Exact Mass: 2109.13
• IUPAC Name: 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane
• SMILES: C.C.C.C.CCCCC(=O)OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C(C)C)cc3[C@@H]2O1.CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)C)ccc1N[C@H]2c1ccccc1.CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1F.CSc1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccccc1)N2.O=C(OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H24F3NO3.2C27H35NO3.C21H22F4N2O.C20H23NO2S.4CH4/c28-27(29,30)19-11-14-23-22(15-19)25-21(24(31-23)17-7-3-1-4-8-17)13-12-20(34-25)16-33-26(32)18-9-5-2-6-10-18;2*1-4-5-11-25(29)30-17-21-13-14-22-26(19-9-7-6-8-10-19)28-24-15-12-20(18(2)3)16-23(24)27(22)31-21;1-26-11-13-7-8-15-19(14-4-2-3-5-17(14)22)27-18-9-6-12(21(23,24)25)10-16(18)20(15)28-13;1-24-15-8-10-18-17(11-15)20-16(9-7-14(12-22)23-20)19(21-18)13-5-3-2-4-6-13;;;;/h1-11,14-15,20-21,24-25,31H,12-13,16H2;2*6-10,12,15-16,18,21-22,26-28H,4-5,11,13-14,17H2,1-3H3;2-6,9-10,13,15,19-20,26-27H,7-8,11H2,1H3;2-6,8,10-11,14,16,19-22H,7,9,12H2,1H3;4*1H4/t20-,21+,24+,25+;2*21-,22+,26+,27+;13-,15+,19+,20+;14-,16+,19+,20+;;;;/m11011..../s1
• InChIKey: RMUBQMAWNQOKEW-MORCMQDFSA-N
• XLogP: 31.67
• TPSA: 217.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2110.71
LogP ≤ 5	31.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane?

The IUPAC name of 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane (CID 160669867) is 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane.

What is the SMILES notation for 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane?

The canonical SMILES for 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane is C.C.C.C.CCCCC(=O)OC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C(C)C)cc3[C@@H]2O1.CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)C)ccc1N[C@H]2c1ccccc1.CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1F.CSc1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccccc1)N2.O=C(OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane?

The InChIKey is RMUBQMAWNQOKEW-MORCMQDFSA-N. The full InChI is InChI=1S/C27H24F3NO3.2C27H35NO3.C21H22F4N2O.C20H23NO2S.4CH4/c28-27(29,30)19-11-14-23-22(15-19)25-21(24(31-23)17-7-3-1-4-8-17)13-12-20(34-25)16-33-26(32)18-9-5-2-6-10-18;2*1-4-5-11-25(29)30-17-21-13-14-22-26(19-9-7-6-8-10-19)28-24-15-12-20(18(2)3)16-23(24)27(22)31-21;1-26-11-13-7-8-15-19(14-4-2-3-5-17(14)22)27-18-9-6-12(21(23,24)25)10-16(18)20(15)28-13;1-24-15-8-10-18-17(11-15)20-16(9-7-14(12-22)23-20)19(21-18)13-5-3-2-4-6-13;;;;/h1-11,14-15,20-21,24-25,31H,12-13,16H2;2*6-10,12,15-16,18,21-22,26-28H,4-5,11,13-14,17H2,1-3H3;2-6,9-10,13,15,19-20,26-27H,7-8,11H2,1H3;2-6,8,10-11,14,16,19-22H,7,9,12H2,1H3;4*1H4/t20-,21+,24+,25+;2*21-,22+,26+,27+;13-,15+,19+,20+;14-,16+,19+,20+;;;;/m11011..../s1.

What are the key properties of 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane?

1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane has a molecular weight of 2110.71 g/mol, XLogP of 31.67, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4aS,5R,10bS)-5-(2-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2S,4aR,5S,10bR)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate;methane is sourced from PubChem (CID 160669867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).