2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane

C126H170ClF10N13O10S — CID 161041513

IUPAC2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane
SMILESC.C.C.C.C.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)ccc1N[C@H]2c1ccc(F)cc1.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(SC)ccc1N[C@H]2c1ccccc1.CN(C)CCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNCCCN3CCOCC3)CC[C@H]1[C@H](c1ccccc1)N2.NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H34F3N3O2.C25H30F3N3O3.C24H32N2O2S.C23H28ClFN2O2.C22H26F3N3O.5CH4/c28-27(29,30)20-7-10-24-23(17-20)26-22(25(32-24)19-5-2-1-3-6-19)9-8-21(35-26)18-31-11-4-12-33-13-15-34-16-14-33;1-31(2)13-12-29-24(32)33-15-18-9-10-19-22(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18;1-3-26(13-14-27)16-18-9-11-20-23(17-7-5-4-6-8-17)25-22-12-10-19(29-2)15-21(22)24(20)28-18;1-2-27(11-12-28)14-18-8-9-19-22(15-3-6-17(25)7-4-15)26-21-10-5-16(24)13-20(21)23(19)29-18;23-22(24,25)15-6-9-19-18(12-15)21-17(8-7-16(29-21)13-27-11-10-26)20(28-19)14-4-2-1-3-5-14;;;;;/h1-3,5-7,10,17,21-22,25-26,31-32H,4,8-9,11-16,18H2;3-8,11,14,18-19,22-23,30H,9-10,12-13,15H2,1-2H3,(H,29,32);4-8,10,12,15,18,20,23-25,27H,3,9,11,13-14,16H2,1-2H3;3-7,10,13,18-19,22-23,26,28H,2,8-9,11-12,14H2,1H3;1-6,9,12,16-17,20-21,27-28H,7-8,10-11,13,26H2;5*1H4/t21-,22+,25+,26+;18-,19+,22+,23+;18-,20+,23+,24+;18-,19+,22+,23+;16-,17+,20+,21+;;;;;/m11111...../s1
InChIKeyUAYFTJGSEWIPRU-DKBCMTSYSA-N
MW2284.33 g/mol
LogP26.98
Rot. Bonds31

About 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane

2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane (PubChem CID 161041513) has the molecular formula C126H170ClF10N13O10S and a molecular weight of 2284.33 g/mol. Its IUPAC name is 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane.

Molecular Properties

Compound Name2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane
PubChem CID161041513
Molecular FormulaC126H170ClF10N13O10S
Molecular Weight2284.33 g/mol
Exact Mass2282.24
IUPAC Name2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane
SMILESC.C.C.C.C.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)ccc1N[C@H]2c1ccc(F)cc1.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(SC)ccc1N[C@H]2c1ccccc1.CN(C)CCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNCCCN3CCOCC3)CC[C@H]1[C@H](c1ccccc1)N2.NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H34F3N3O2.C25H30F3N3O3.C24H32N2O2S.C23H28ClFN2O2.C22H26F3N3O.5CH4/c28-27(29,30)20-7-10-24-23(17-20)26-22(25(32-24)19-5-2-1-3-6-19)9-8-21(35-26)18-31-11-4-12-33-13-15-34-16-14-33;1-31(2)13-12-29-24(32)33-15-18-9-10-19-22(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18;1-3-26(13-14-27)16-18-9-11-20-23(17-7-5-4-6-8-17)25-22-12-10-19(29-2)15-21(22)24(20)28-18;1-2-27(11-12-28)14-18-8-9-19-22(15-3-6-17(25)7-4-15)26-21-10-5-16(24)13-20(21)23(19)29-18;23-22(24,25)15-6-9-19-18(12-15)21-17(8-7-16(29-21)13-27-11-10-26)20(28-19)14-4-2-1-3-5-14;;;;;/h1-3,5-7,10,17,21-22,25-26,31-32H,4,8-9,11-16,18H2;3-8,11,14,18-19,22-23,30H,9-10,12-13,15H2,1-2H3,(H,29,32);4-8,10,12,15,18,20,23-25,27H,3,9,11,13-14,16H2,1-2H3;3-7,10,13,18-19,22-23,26,28H,2,8-9,11-12,14H2,1H3;1-6,9,12,16-17,20-21,27-28H,7-8,10-11,13,26H2;5*1H4/t21-,22+,25+,26+;18-,19+,22+,23+;18-,20+,23+,24+;18-,19+,22+,23+;16-,17+,20+,21+;;;;;/m11111...../s1
InChIKeyUAYFTJGSEWIPRU-DKBCMTSYSA-N
XLogP26.98
TPSA257.36 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms161
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002284.33
LogP ≤ 526.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane?
The IUPAC name of 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane (CID 161041513) is 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane.
What is the SMILES notation for 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane?
The canonical SMILES for 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane is C.C.C.C.C.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)ccc1N[C@H]2c1ccc(F)cc1.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(SC)ccc1N[C@H]2c1ccccc1.CN(C)CCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNCCCN3CCOCC3)CC[C@H]1[C@H](c1ccccc1)N2.NCCNC[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)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane?
The InChIKey is UAYFTJGSEWIPRU-DKBCMTSYSA-N. The full InChI is InChI=1S/C27H34F3N3O2.C25H30F3N3O3.C24H32N2O2S.C23H28ClFN2O2.C22H26F3N3O.5CH4/c28-27(29,30)20-7-10-24-23(17-20)26-22(25(32-24)19-5-2-1-3-6-19)9-8-21(35-26)18-31-11-4-12-33-13-15-34-16-14-33;1-31(2)13-12-29-24(32)33-15-18-9-10-19-22(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18;1-3-26(13-14-27)16-18-9-11-20-23(17-7-5-4-6-8-17)25-22-12-10-19(29-2)15-21(22)24(20)28-18;1-2-27(11-12-28)14-18-8-9-19-22(15-3-6-17(25)7-4-15)26-21-10-5-16(24)13-20(21)23(19)29-18;23-22(24,25)15-6-9-19-18(12-15)21-17(8-7-16(29-21)13-27-11-10-26)20(28-19)14-4-2-1-3-5-14;;;;;/h1-3,5-7,10,17,21-22,25-26,31-32H,4,8-9,11-16,18H2;3-8,11,14,18-19,22-23,30H,9-10,12-13,15H2,1-2H3,(H,29,32);4-8,10,12,15,18,20,23-25,27H,3,9,11,13-14,16H2,1-2H3;3-7,10,13,18-19,22-23,26,28H,2,8-9,11-12,14H2,1H3;1-6,9,12,16-17,20-21,27-28H,7-8,10-11,13,26H2;5*1H4/t21-,22+,25+,26+;18-,19+,22+,23+;18-,20+,23+,24+;18-,19+,22+,23+;16-,17+,20+,21+;;;;;/m11111...../s1.
What are the key properties of 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane?
2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane has a molecular weight of 2284.33 g/mol, XLogP of 26.98, 31 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[[(2R,4aS,5R,10bS)-9-methylsulfanyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;[(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-(dimethylamino)ethyl]carbamate;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]ethane-1,2-diamine;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]-3-morpholin-4-ylpropan-1-amine;methane is sourced from PubChem (CID 161041513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).