(4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C103H116F5N5O5S2 — CID 159036109

About (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 159036109) has the molecular formula C103H116F5N5O5S2 and a molecular weight of 1663.21 g/mol. Its IUPAC name is (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

• Compound Name: (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
• PubChem CID: 159036109
• Molecular Formula: C103H116F5N5O5S2
• Molecular Weight: 1663.21 g/mol
• Exact Mass: 1661.83
• IUPAC Name: (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
• SMILES: CC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1c(F)cccc1F)N2.CC(C)(C)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1c(F)cccc1F)N2.CC(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1F)N2.CSc1ccc2c(c1)C1OCCCC1C(c1ccccc1)N2.CSc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/2C22H25F2NO.C21H24FNO.2C19H21NOS/c2*1-22(2,3)13-9-10-18-15(12-13)21-14(6-5-11-26-21)20(25-18)19-16(23)7-4-8-17(19)24;1-13(2)14-9-10-19-17(12-14)21-16(7-5-11-24-21)20(23-19)15-6-3-4-8-18(15)22;2*1-22-14-9-10-17-16(12-14)19-15(8-5-11-21-19)18(20-17)13-6-3-2-4-7-13/h2*4,7-10,12,14,20-21,25H,5-6,11H2,1-3H3;3-4,6,8-10,12-13,16,20-21,23H,5,7,11H2,1-2H3;2*2-4,6-7,9-10,12,15,18-20H,5,8,11H2,1H3/t14-,20+,21-;;16-,20-,21-;15-,18-,19-;/m1.00./s1
• InChIKey: JVMBCQMMONROFI-MQIFYQQKSA-N
• XLogP: 27.46
• TPSA: 106.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.21
LogP ≤ 5	27.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The IUPAC name of (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 159036109) is (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

What is the SMILES notation for (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The canonical SMILES for (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1c(F)cccc1F)N2.CC(C)(C)c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1c(F)cccc1F)N2.CC(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1F)N2.CSc1ccc2c(c1)C1OCCCC1C(c1ccccc1)N2.CSc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The InChIKey is JVMBCQMMONROFI-MQIFYQQKSA-N. The full InChI is InChI=1S/2C22H25F2NO.C21H24FNO.2C19H21NOS/c2*1-22(2,3)13-9-10-18-15(12-13)21-14(6-5-11-26-21)20(25-18)19-16(23)7-4-8-17(19)24;1-13(2)14-9-10-19-17(12-14)21-16(7-5-11-24-21)20(23-19)15-6-3-4-8-18(15)22;2*1-22-14-9-10-17-16(12-14)19-15(8-5-11-21-19)18(20-17)13-6-3-2-4-7-13/h2*4,7-10,12,14,20-21,25H,5-6,11H2,1-3H3;3-4,6,8-10,12-13,16,20-21,23H,5,7,11H2,1-2H3;2*2-4,6-7,9-10,12,15,18-20H,5,8,11H2,1H3/t14-,20+,21-;;16-,20-,21-;15-,18-,19-;/m1.00./s1.

What are the key properties of (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

(4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 1663.21 g/mol, XLogP of 27.46, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,10bR)-9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-5-(2-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-tert-butyl-5-(2,6-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 159036109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).