[(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane

C112H136ClF7N8O11 — CID 158651212

About [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane

[(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane (PubChem CID 158651212) has the molecular formula C112H136ClF7N8O11 and a molecular weight of 1938.80 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane.

Molecular Properties

• Compound Name: [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane
• PubChem CID: 158651212
• Molecular Formula: C112H136ClF7N8O11
• Molecular Weight: 1938.80 g/mol
• Exact Mass: 1936.99
• IUPAC Name: [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane
• SMILES: C.C.CC(C)[C@@H](N)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.COCCN(CCOC)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.Cc1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@@H](c1ccccc1)N2.Cc1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccccc1)N2.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(F)cc(Cl)c1N[C@H]2c1ccccc1
• InChI: InChI=1S/C26H33F3N2O3.C25H30F3N3O2.2C20H23NO2.C19H19ClFNO2.2CH4/c1-32-14-12-31(13-15-33-2)17-20-9-10-21-24(18-6-4-3-5-7-18)30-23-11-8-19(26(27,28)29)16-22(23)25(21)34-20;1-14(2)21(29)24(32)30-13-17-9-10-18-22(15-6-4-3-5-7-15)31-20-11-8-16(25(26,27)28)12-19(20)23(18)33-17;2*1-13-7-10-18-17(11-13)20-16(9-8-15(12-22)23-20)19(21-18)14-5-3-2-4-6-14;20-16-9-12(21)8-15-18(16)22-17(11-4-2-1-3-5-11)14-7-6-13(10-23)24-19(14)15;;/h3-8,11,16,20-21,24-25,30H,9-10,12-15,17H2,1-2H3;3-8,11-12,14,17-18,21-23,31H,9-10,13,29H2,1-2H3,(H,30,32);2*2-7,10-11,15-16,19-22H,8-9,12H2,1H3;1-5,8-9,13-14,17,19,22-23H,6-7,10H2;2*1H4/t20-,21+,24+,25+;17-,18+,21-,22+,23+;15-,16+,19+,20+;15-,16+,19-,20+;13-,14+,17+,19+;;/m11111../s1
• InChIKey: IBOSDHIIDZOUGW-OKTRYOKHSA-N
• XLogP: 23.84
• TPSA: 243.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1938.80
LogP ≤ 5	23.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane?

The IUPAC name of [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane (CID 158651212) is [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane.

What is the SMILES notation for [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane?

The canonical SMILES for [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane is C.C.CC(C)[C@@H](N)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.COCCN(CCOC)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.Cc1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@@H](c1ccccc1)N2.Cc1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccccc1)N2.OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(F)cc(Cl)c1N[C@H]2c1ccccc1.

What is the InChIKey of [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane?

The InChIKey is IBOSDHIIDZOUGW-OKTRYOKHSA-N. The full InChI is InChI=1S/C26H33F3N2O3.C25H30F3N3O2.2C20H23NO2.C19H19ClFNO2.2CH4/c1-32-14-12-31(13-15-33-2)17-20-9-10-21-24(18-6-4-3-5-7-18)30-23-11-8-19(26(27,28)29)16-22(23)25(21)34-20;1-14(2)21(29)24(32)30-13-17-9-10-18-22(15-6-4-3-5-7-15)31-20-11-8-16(25(26,27)28)12-19(20)23(18)33-17;2*1-13-7-10-18-17(11-13)20-16(9-8-15(12-22)23-20)19(21-18)14-5-3-2-4-6-14;20-16-9-12(21)8-15-18(16)22-17(11-4-2-1-3-5-11)14-7-6-13(10-23)24-19(14)15;;/h3-8,11,16,20-21,24-25,30H,9-10,12-15,17H2,1-2H3;3-8,11-12,14,17-18,21-23,31H,9-10,13,29H2,1-2H3,(H,30,32);2*2-7,10-11,15-16,19-22H,8-9,12H2,1H3;1-5,8-9,13-14,17,19,22-23H,6-7,10H2;2*1H4/t20-,21+,24+,25+;17-,18+,21-,22+,23+;15-,16+,19+,20+;15-,16+,19-,20+;13-,14+,17+,19+;;/m11111../s1.

What are the key properties of [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane?

[(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane has a molecular weight of 1938.80 g/mol, XLogP of 23.84, 20 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,5R,10bS)-7-chloro-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2R,4aS,5S,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;(2R)-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]-2-amino-3-methylbutanamide;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]-2-methoxy-N-(2-methoxyethyl)ethanamine;methane is sourced from PubChem (CID 158651212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).