[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane

C119H149F11N12O10 — CID 161489099

About [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane

[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane (PubChem CID 161489099) has the molecular formula C119H149F11N12O10 and a molecular weight of 2116.55 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane.

Molecular Properties

• Compound Name: [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane
• PubChem CID: 161489099
• Molecular Formula: C119H149F11N12O10
• Molecular Weight: 2116.55 g/mol
• Exact Mass: 2115.13
• IUPAC Name: [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane
• SMILES: C.C.C.CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccc(F)cc1)N2.CC(C)c1ccc2c(c1)[C@H]1O[C@H](CO)CC[C@H]1[C@@H](c1ccc(F)cc1)N2.NCCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.NCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.OC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
• InChI: InChI=1S/C25H29F3N2O2.C24H29F3N4O2.C23H27F3N4O2.2C22H26FNO2.3CH4/c26-25(27,28)17-6-9-22-21(14-17)24-20(23(29-22)16-4-2-1-3-5-16)8-7-19(32-24)15-30-12-10-18(31)11-13-30;25-24(26,27)16-7-10-20-19(13-16)22-18(21(31-20)15-5-2-1-3-6-15)9-8-17(33-22)14-30-23(32)29-12-4-11-28;24-23(25,26)15-6-9-19-18(12-15)21-17(20(30-19)14-4-2-1-3-5-14)8-7-16(32-21)13-29-22(31)28-11-10-27;2*1-13(2)15-5-10-20-19(11-15)22-18(9-8-17(12-25)26-22)21(24-20)14-3-6-16(23)7-4-14;;;/h1-6,9,14,18-20,23-24,29,31H,7-8,10-13,15H2;1-3,5-7,10,13,17-18,21-22,31H,4,8-9,11-12,14,28H2,(H2,29,30,32);1-6,9,12,16-17,20-21,30H,7-8,10-11,13,27H2,(H2,28,29,31);2*3-7,10-11,13,17-18,21-22,24-25H,8-9,12H2,1-2H3;3*1H4/t19-,20+,23+,24+;17-,18+,21+,22+;16-,17+,20+,21+;17-,18+,21+,22+;17-,18-,21+,22-;;;/m11110.../s1
• InChIKey: WFJHPRCLQFHQBK-PLFFJRQYSA-N
• XLogP: 25.29
• TPSA: 304.53 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.55
LogP ≤ 5	25.29
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane?

The IUPAC name of [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane (CID 161489099) is [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane.

What is the SMILES notation for [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane?

The canonical SMILES for [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane is C.C.C.CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CO)CC[C@H]1[C@H](c1ccc(F)cc1)N2.CC(C)c1ccc2c(c1)[C@H]1O[C@H](CO)CC[C@H]1[C@@H](c1ccc(F)cc1)N2.NCCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.NCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.OC1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.

What is the InChIKey of [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane?

The InChIKey is WFJHPRCLQFHQBK-PLFFJRQYSA-N. The full InChI is InChI=1S/C25H29F3N2O2.C24H29F3N4O2.C23H27F3N4O2.2C22H26FNO2.3CH4/c26-25(27,28)17-6-9-22-21(14-17)24-20(23(29-22)16-4-2-1-3-5-16)8-7-19(32-24)15-30-12-10-18(31)11-13-30;25-24(26,27)16-7-10-20-19(13-16)22-18(21(31-20)15-5-2-1-3-6-15)9-8-17(33-22)14-30-23(32)29-12-4-11-28;24-23(25,26)15-6-9-19-18(12-15)21-17(20(30-19)14-4-2-1-3-5-14)8-7-16(32-21)13-29-22(31)28-11-10-27;2*1-13(2)15-5-10-20-19(11-15)22-18(9-8-17(12-25)26-22)21(24-20)14-3-6-16(23)7-4-14;;;/h1-6,9,14,18-20,23-24,29,31H,7-8,10-13,15H2;1-3,5-7,10,13,17-18,21-22,31H,4,8-9,11-12,14,28H2,(H2,29,30,32);1-6,9,12,16-17,20-21,30H,7-8,10-11,13,27H2,(H2,28,29,31);2*3-7,10-11,13,17-18,21-22,24-25H,8-9,12H2,1-2H3;3*1H4/t19-,20+,23+,24+;17-,18+,21+,22+;16-,17+,20+,21+;17-,18+,21+,22+;17-,18-,21+,22-;;;/m11110.../s1.

What are the key properties of [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane?

[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane has a molecular weight of 2116.55 g/mol, XLogP of 25.29, 20 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;[(2S,4aS,5S,10bS)-5-(4-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-aminoethyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(3-aminopropyl)urea;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-ol;methane is sourced from PubChem (CID 161489099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).