1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane

C116H148F9N11O6S — CID 158580397

About 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane

1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane (PubChem CID 158580397) has the molecular formula C116H148F9N11O6S and a molecular weight of 1995.58 g/mol. Its IUPAC name is 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane.

Molecular Properties

• Compound Name: 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane
• PubChem CID: 158580397
• Molecular Formula: C116H148F9N11O6S
• Molecular Weight: 1995.58 g/mol
• Exact Mass: 1994.12
• IUPAC Name: 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane
• SMILES: C.C.C.CC(=O)N(CCN)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1.CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccccc1.CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1.FC(F)(F)c1ccc2c(c1)C1OCCCC1C(Cc1ccccc1)N2
• InChI: InChI=1S/C24H28F3N3O2.C24H32N2O.C23H28N2O.C22H28F3N3OS.C20H20F3NO.3CH4/c1-15(31)30(12-11-28)14-18-8-9-19-22(16-5-3-2-4-6-16)29-21-10-7-17(24(25,26)27)13-20(21)23(19)32-18;1-24(2,3)17-10-13-21-20(14-17)23-19(12-11-18(27-23)15-25-4)22(26-21)16-8-6-5-7-9-16;1-24-14-18-10-11-19-22(16-5-3-2-4-6-16)25-21-12-9-17(15-7-8-15)13-20(21)23(19)26-18;1-28(2)10-9-26-13-15-6-7-16-20(19-4-3-11-30-19)27-18-8-5-14(22(23,24)25)12-17(18)21(16)29-15;21-20(22,23)14-8-9-17-16(12-14)19-15(7-4-10-25-19)18(24-17)11-13-5-2-1-3-6-13;;;/h2-7,10,13,18-19,22-23,29H,8-9,11-12,14,28H2,1H3;5-10,13-14,18-19,22-23,25-26H,11-12,15H2,1-4H3;2-6,9,12-13,15,18-19,22-25H,7-8,10-11,14H2,1H3;3-5,8,11-12,15-16,20-21,26-27H,6-7,9-10,13H2,1-2H3;1-3,5-6,8-9,12,15,18-19,24H,4,7,10-11H2;3*1H4/t3*18-,19+,22+,23+;15-,16+,20-,21+;;;;/m1111..../s1
• InChIKey: HTELINNKKDOWCE-HFKZRTPBSA-N
• XLogP: 26.55
• TPSA: 191.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1995.58
LogP ≤ 5	26.55
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 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane?

The IUPAC name of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane (CID 158580397) is 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane.

What is the SMILES notation for 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane?

The canonical SMILES for 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane is C.C.C.CC(=O)N(CCN)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1.CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccccc1.CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1.FC(F)(F)c1ccc2c(c1)C1OCCCC1C(Cc1ccccc1)N2.

What is the InChIKey of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane?

The InChIKey is HTELINNKKDOWCE-HFKZRTPBSA-N. The full InChI is InChI=1S/C24H28F3N3O2.C24H32N2O.C23H28N2O.C22H28F3N3OS.C20H20F3NO.3CH4/c1-15(31)30(12-11-28)14-18-8-9-19-22(16-5-3-2-4-6-16)29-21-10-7-17(24(25,26)27)13-20(21)23(19)32-18;1-24(2,3)17-10-13-21-20(14-17)23-19(12-11-18(27-23)15-25-4)22(26-21)16-8-6-5-7-9-16;1-24-14-18-10-11-19-22(16-5-3-2-4-6-16)25-21-12-9-17(15-7-8-15)13-20(21)23(19)26-18;1-28(2)10-9-26-13-15-6-7-16-20(19-4-3-11-30-19)27-18-8-5-14(22(23,24)25)12-17(18)21(16)29-15;21-20(22,23)14-8-9-17-16(12-14)19-15(7-4-10-25-19)18(24-17)11-13-5-2-1-3-6-13;;;/h2-7,10,13,18-19,22-23,29H,8-9,11-12,14,28H2,1H3;5-10,13-14,18-19,22-23,25-26H,11-12,15H2,1-4H3;2-6,9,12-13,15,18-19,22-25H,7-8,10-11,14H2,1H3;3-5,8,11-12,15-16,20-21,26-27H,6-7,9-10,13H2,1-2H3;1-3,5-6,8-9,12,15,18-19,24H,4,7,10-11H2;3*1H4/t3*18-,19+,22+,23+;15-,16+,20-,21+;;;;/m1111..../s1.

What are the key properties of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane?

1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane has a molecular weight of 1995.58 g/mol, XLogP of 26.55, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;1-[(2R,4aS,5R,10bS)-9-cyclopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine;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)acetamide;N-[[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine;5-benzyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;methane is sourced from PubChem (CID 158580397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).