[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane

C113H136F13N11O10 — CID 161218476

About [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane

[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane (PubChem CID 161218476) has the molecular formula C113H136F13N11O10 and a molecular weight of 2055.37 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane.

Molecular Properties

• Compound Name: [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane
• PubChem CID: 161218476
• Molecular Formula: C113H136F13N11O10
• Molecular Weight: 2055.37 g/mol
• Exact Mass: 2054.03
• IUPAC Name: [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane
• SMILES: C.C.C.C.CCc1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccc(F)cc1)N2.CNCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@@H]2O1.CNCCNC(=O)[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.O=C(O)CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/2C23H26F3N3O2.C22H23F3N2O3.C21H24FNO2.C20H21F3N2O.4CH4/c2*1-27-11-12-28-22(30)19-10-8-16-20(14-5-3-2-4-6-14)29-18-9-7-15(23(24,25)26)13-17(18)21(16)31-19;23-22(24,25)14-6-9-18-17(10-14)21-16(20(27-18)13-4-2-1-3-5-13)8-7-15(30-21)11-26-12-19(28)29;1-2-13-3-10-19-18(11-13)21-17(9-8-16(12-24)25-21)20(23-19)14-4-6-15(22)7-5-14;21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-24)26-19)18(25-17)12-4-2-1-3-5-12;;;;/h2*2-7,9,13,16,19-21,27,29H,8,10-12H2,1H3,(H,28,30);1-6,9-10,15-16,20-21,26-27H,7-8,11-12H2,(H,28,29);3-7,10-11,16-17,20-21,23-24H,2,8-9,12H2,1H3;1-6,9-10,14-15,18-19,25H,7-8,11,24H2;4*1H4/t2*16-,19+,20-,21-;15-,16+,20+,21+;16-,17+,20+,21+;14-,15+,18+,19+;;;;/m10111..../s1
• InChIKey: UXENTPWNQDLXJI-GZYFONCDSA-N
• XLogP: 24.07
• TPSA: 284.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2055.37
LogP ≤ 5	24.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane?

The IUPAC name of [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane (CID 161218476) is [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane.

What is the SMILES notation for [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane?

The canonical SMILES for [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane is C.C.C.C.CCc1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccc(F)cc1)N2.CNCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@@H]2O1.CNCCNC(=O)[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.O=C(O)CNC[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)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane?

The InChIKey is UXENTPWNQDLXJI-GZYFONCDSA-N. The full InChI is InChI=1S/2C23H26F3N3O2.C22H23F3N2O3.C21H24FNO2.C20H21F3N2O.4CH4/c2*1-27-11-12-28-22(30)19-10-8-16-20(14-5-3-2-4-6-14)29-18-9-7-15(23(24,25)26)13-17(18)21(16)31-19;23-22(24,25)14-6-9-18-17(10-14)21-16(20(27-18)13-4-2-1-3-5-13)8-7-15(30-21)11-26-12-19(28)29;1-2-13-3-10-19-18(11-13)21-17(9-8-16(12-24)25-21)20(23-19)14-4-6-15(22)7-5-14;21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-24)26-19)18(25-17)12-4-2-1-3-5-12;;;;/h2*2-7,9,13,16,19-21,27,29H,8,10-12H2,1H3,(H,28,30);1-6,9-10,15-16,20-21,26-27H,7-8,11-12H2,(H,28,29);3-7,10-11,16-17,20-21,23-24H,2,8-9,12H2,1H3;1-6,9-10,14-15,18-19,25H,7-8,11,24H2;4*1H4/t2*16-,19+,20-,21-;15-,16+,20+,21+;16-,17+,20+,21+;14-,15+,18+,19+;;;;/m10111..../s1.

What are the key properties of [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane?

[(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane has a molecular weight of 2055.37 g/mol, XLogP of 24.07, 20 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,5R,10bS)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R,4aS,5R,10bS)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;(2S,4aR,5S,10bR)-N-[2-(methylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide;[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;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]acetic acid;methane is sourced from PubChem (CID 161218476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).