2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane

C109H144F10N10O10 — CID 161087312

About 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane

2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane (PubChem CID 161087312) has the molecular formula C109H144F10N10O10 and a molecular weight of 1944.39 g/mol. Its IUPAC name is 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane.

Molecular Properties

• Compound Name: 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane
• PubChem CID: 161087312
• Molecular Formula: C109H144F10N10O10
• Molecular Weight: 1944.39 g/mol
• Exact Mass: 1943.09
• IUPAC Name: 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccc(F)cc1.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CN3CCC(N4CCOCC4)CC3)CC[C@H]1[C@H](c1ccccc1)N2.OCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C29H36F3N3O2.C27H32F3N3O4.C27H37FN2O2.C23H27F3N2O2.3CH4/c30-29(31,32)21-6-9-26-25(18-21)28-24(27(33-26)20-4-2-1-3-5-20)8-7-23(37-28)19-34-12-10-22(11-13-34)35-14-16-36-17-15-35;1-26(2,3)37-25(35)32-14-13-31-24(34)21-12-10-18-22(16-7-5-4-6-8-16)33-20-11-9-17(27(28,29)30)15-19(20)23(18)36-21;1-5-30(14-15-31)17-21-11-12-22-25(18-6-9-20(28)10-7-18)29-24-13-8-19(27(2,3)4)16-23(24)26(22)32-21;24-23(25,26)16-7-10-20-19(13-16)22-18(21(28-20)15-5-2-1-3-6-15)9-8-17(30-22)14-27-11-4-12-29;;;/h1-6,9,18,22-24,27-28,33H,7-8,10-17,19H2;4-9,11,15,18,21-23,33H,10,12-14H2,1-3H3,(H,31,34)(H,32,35);6-10,13,16,21-22,25-26,29,31H,5,11-12,14-15,17H2,1-4H3;1-3,5-7,10,13,17-18,21-22,27-29H,4,8-9,11-12,14H2;3*1H4/t23-,24+,27+,28+;18-,21+,22-,23-;21-,22+,25+,26+;17-,18+,21+,22+;;;/m1011.../s1
• InChIKey: UGRTVJHGVLOBDU-UMDGSDBCSA-N
• XLogP: 22.88
• TPSA: 223.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.39
LogP ≤ 5	22.88
H-Bond Donors ≤ 5	9
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 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane?

The IUPAC name of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane (CID 161087312) is 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane.

What is the SMILES notation for 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane?

The canonical SMILES for 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane is C.C.C.CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccc(F)cc1.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CN3CCC(N4CCOCC4)CC3)CC[C@H]1[C@H](c1ccccc1)N2.OCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

What is the InChIKey of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane?

The InChIKey is UGRTVJHGVLOBDU-UMDGSDBCSA-N. The full InChI is InChI=1S/C29H36F3N3O2.C27H32F3N3O4.C27H37FN2O2.C23H27F3N2O2.3CH4/c30-29(31,32)21-6-9-26-25(18-21)28-24(27(33-26)20-4-2-1-3-5-20)8-7-23(37-28)19-34-12-10-22(11-13-34)35-14-16-36-17-15-35;1-26(2,3)37-25(35)32-14-13-31-24(34)21-12-10-18-22(16-7-5-4-6-8-16)33-20-11-9-17(27(28,29)30)15-19(20)23(18)36-21;1-5-30(14-15-31)17-21-11-12-22-25(18-6-9-20(28)10-7-18)29-24-13-8-19(27(2,3)4)16-23(24)26(22)32-21;24-23(25,26)16-7-10-20-19(13-16)22-18(21(28-20)15-5-2-1-3-6-15)9-8-17(30-22)14-27-11-4-12-29;;;/h1-6,9,18,22-24,27-28,33H,7-8,10-17,19H2;4-9,11,15,18,21-23,33H,10,12-14H2,1-3H3,(H,31,34)(H,32,35);6-10,13,16,21-22,25-26,29,31H,5,11-12,14-15,17H2,1-4H3;1-3,5-7,10,13,17-18,21-22,27-29H,4,8-9,11-12,14H2;3*1H4/t23-,24+,27+,28+;18-,21+,22-,23-;21-,22+,25+,26+;17-,18+,21+,22+;;;/m1011.../s1.

What are the key properties of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane?

2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane has a molecular weight of 1944.39 g/mol, XLogP of 22.88, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;(2R,4aS,5R,10bS)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate;methane is sourced from PubChem (CID 161087312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).