[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane

C122H141BrCl2F9N9O10 — CID 158251615

About [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane

[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane (PubChem CID 158251615) has the molecular formula C122H141BrCl2F9N9O10 and a molecular weight of 2215.31 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane.

Molecular Properties

• Compound Name: [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane
• PubChem CID: 158251615
• Molecular Formula: C122H141BrCl2F9N9O10
• Molecular Weight: 2215.31 g/mol
• Exact Mass: 2211.92
• IUPAC Name: [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane
• SMILES: C.C.C.C.C.CCc1ccc2c(c1)[C@@H]1O[C@H](CO)CC[C@@H]1[C@@H](c1ccc(F)cc1)N2.NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccc(Br)cc1.NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccccc1.OC[C@@H]1CC[C@@H]2[C@@H](c3ccc(F)cc3)Nc3ccc(Cl)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)ccc1N[C@H]2c1ccc(F)cc1
• InChI: InChI=1S/C29H29BrF3N3O2.C29H30F3N3O2.C21H24FNO2.2C19H19ClFNO2.5CH4/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22;30-29(31,32)21-11-14-25-24(17-21)27-23(26(34-25)19-7-3-1-4-8-19)13-12-22(37-27)18-35(16-15-33)28(36)20-9-5-2-6-10-20;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;2*20-12-3-8-17-16(9-12)19-15(7-6-14(10-23)24-19)18(22-17)11-1-4-13(21)5-2-11;;;;;/h1-10,13,16,22-23,26-27,35H,11-12,14-15,17,34H2;1-11,14,17,22-23,26-27,34H,12-13,15-16,18,33H2;3-7,10-11,16-17,20-21,23-24H,2,8-9,12H2,1H3;2*1-5,8-9,14-15,18-19,22-23H,6-7,10H2;5*1H4/t2*22-,23+,26+,27+;16-,17+,20+,21+;2*14-,15+,18+,19+;;;;;/m11010...../s1
• InChIKey: GGTZDAUBGYJZJK-XIWDWFDZSA-N
• XLogP: 28.89
• TPSA: 259.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2215.31
LogP ≤ 5	28.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane?

The IUPAC name of [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane (CID 158251615) is [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane.

What is the SMILES notation for [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane?

The canonical SMILES for [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane is C.C.C.C.C.CCc1ccc2c(c1)[C@@H]1O[C@H](CO)CC[C@@H]1[C@@H](c1ccc(F)cc1)N2.NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccc(Br)cc1.NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccccc1.OC[C@@H]1CC[C@@H]2[C@@H](c3ccc(F)cc3)Nc3ccc(Cl)cc3[C@@H]2O1.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)ccc1N[C@H]2c1ccc(F)cc1.

What is the InChIKey of [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane?

The InChIKey is GGTZDAUBGYJZJK-XIWDWFDZSA-N. The full InChI is InChI=1S/C29H29BrF3N3O2.C29H30F3N3O2.C21H24FNO2.2C19H19ClFNO2.5CH4/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22;30-29(31,32)21-11-14-25-24(17-21)27-23(26(34-25)19-7-3-1-4-8-19)13-12-22(37-27)18-35(16-15-33)28(36)20-9-5-2-6-10-20;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;2*20-12-3-8-17-16(9-12)19-15(7-6-14(10-23)24-19)18(22-17)11-1-4-13(21)5-2-11;;;;;/h1-10,13,16,22-23,26-27,35H,11-12,14-15,17,34H2;1-11,14,17,22-23,26-27,34H,12-13,15-16,18,33H2;3-7,10-11,16-17,20-21,23-24H,2,8-9,12H2,1H3;2*1-5,8-9,14-15,18-19,22-23H,6-7,10H2;5*1H4/t2*22-,23+,26+,27+;16-,17+,20+,21+;2*14-,15+,18+,19+;;;;;/m11010...../s1.

What are the key properties of [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane?

[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane has a molecular weight of 2215.31 g/mol, XLogP of 28.89, 19 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aR,5S,10bR)-9-ethyl-5-(4-fluorophenyl)-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-(2-aminoethyl)benzamide;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-(2-aminoethyl)-4-bromobenzamide;methane is sourced from PubChem (CID 158251615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).