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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane

C103H140F12N12O7S — CID 159079887

About 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane

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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane (PubChem CID 159079887) has the molecular formula C103H140F12N12O7S and a molecular weight of 1918.37 g/mol. Its IUPAC name is 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane.

Molecular Properties

• Compound Name: 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane
• PubChem CID: 159079887
• Molecular Formula: C103H140F12N12O7S
• Molecular Weight: 1918.37 g/mol
• Exact Mass: 1917.05
• IUPAC Name: 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane
• SMILES: C.C.C.C.CCN(CC)CCN(CCN(CC)CC)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCCCNC[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]2c1ccsc1.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/C33H48F3N5O2.C26H34F3N3O.C22H23F3N2O3.C18H19F3N2OS.4CH4/c1-5-39(6-2)18-20-41(21-19-40(7-3)8-4)32(42)37-23-26-15-16-27-30(24-12-10-9-11-13-24)38-29-17-14-25(33(34,35)36)22-28(29)31(27)43-26;1-32(2)15-7-6-14-30-17-20-11-12-21-24(18-8-4-3-5-9-18)31-23-13-10-19(26(27,28)29)16-22(23)25(21)33-20;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;19-18(20,21)11-1-4-15-14(7-11)17-13(3-2-12(8-22)24-17)16(23-15)10-5-6-25-9-10;;;;/h9-14,17,22,26-27,30-31,38H,5-8,15-16,18-21,23H2,1-4H3,(H,37,42);3-5,8-10,13,16,20-21,24-25,30-31H,6-7,11-12,14-15,17H2,1-2H3;1-6,9-10,15-16,20-21,26-27H,7-8,11-12H2,(H,28,29);1,4-7,9,12-13,16-17,23H,2-3,8,22H2;4*1H4/t26-,27+,30+,31+;20-,21+,24+,25+;15-,16+,20+,21+;12-,13+,16+,17+;;;;/m1111..../s1
• InChIKey: KASJVAJDHLVJGF-QETPWQFDSA-N
• XLogP: 23.70
• TPSA: 214.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.37
LogP ≤ 5	23.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]acetic acid;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane?

The IUPAC name of 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane (CID 159079887) is 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane.

What is the SMILES notation for 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane?

The canonical SMILES for 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane is C.C.C.C.CCN(CC)CCN(CCN(CC)CC)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCCCNC[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]2c1ccsc1.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 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane?

The InChIKey is KASJVAJDHLVJGF-QETPWQFDSA-N. The full InChI is InChI=1S/C33H48F3N5O2.C26H34F3N3O.C22H23F3N2O3.C18H19F3N2OS.4CH4/c1-5-39(6-2)18-20-41(21-19-40(7-3)8-4)32(42)37-23-26-15-16-27-30(24-12-10-9-11-13-24)38-29-17-14-25(33(34,35)36)22-28(29)31(27)43-26;1-32(2)15-7-6-14-30-17-20-11-12-21-24(18-8-4-3-5-9-18)31-23-13-10-19(26(27,28)29)16-22(23)25(21)33-20;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;19-18(20,21)11-1-4-15-14(7-11)17-13(3-2-12(8-22)24-17)16(23-15)10-5-6-25-9-10;;;;/h9-14,17,22,26-27,30-31,38H,5-8,15-16,18-21,23H2,1-4H3,(H,37,42);3-5,8-10,13,16,20-21,24-25,30-31H,6-7,11-12,14-15,17H2,1-2H3;1-6,9-10,15-16,20-21,26-27H,7-8,11-12H2,(H,28,29);1,4-7,9,12-13,16-17,23H,2-3,8,22H2;4*1H4/t26-,27+,30+,31+;20-,21+,24+,25+;15-,16+,20+,21+;12-,13+,16+,17+;;;;/m1111..../s1.

What are the key properties of 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane?

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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane has a molecular weight of 1918.37 g/mol, XLogP of 23.70, 28 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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;3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1-bis[2-(diethylamino)ethyl]urea;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',N'-dimethylbutane-1,4-diamine;[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine;methane is sourced from PubChem (CID 159079887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).