2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane

C132H177F12N15O11S — CID 161224326

IUPAC2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CCC(NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.CCN(CCN(C)C)C(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1.CCc1ccc2c(c1)[C@H]1O[C@@H](CN(CC)CCO)CC[C@H]1[C@H](c1ccccc1)N2.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC3CCNCC3)CC[C@H]1[C@H](c1ccccc1)N2.NCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C30H38F3N3O3.C25H32F3N3O3S.C25H30F3N3O.C25H34N2O2.C23H27F3N4O2.4CH4/c1-29(2,3)39-28(37)36-15-13-21(14-16-36)34-18-22-10-11-23-26(19-7-5-4-6-8-19)35-25-12-9-20(30(31,32)33)17-24(25)27(23)38-22;1-4-31(12-11-30(2)3)24(32)33-15-17-8-9-18-22(21-6-5-13-35-21)29-20-10-7-16(25(26,27)28)14-19(20)23(18)34-17;26-25(27,28)17-6-9-22-21(14-17)24-20(23(31-22)16-4-2-1-3-5-16)8-7-19(32-24)15-30-18-10-12-29-13-11-18;1-3-18-10-13-23-22(16-18)25-21(24(26-23)19-8-6-5-7-9-19)12-11-20(29-25)17-27(4-2)14-15-28;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;;;;/h4-9,12,17,21-23,26-27,34-35H,10-11,13-16,18H2,1-3H3;5-7,10,13-14,17-18,22-23,29H,4,8-9,11-12,15H2,1-3H3;1-6,9,14,18-20,23-24,29-31H,7-8,10-13,15H2;5-10,13,16,20-21,24-26,28H,3-4,11-12,14-15,17H2,1-2H3;1-6,9,12,16-17,20-21,30H,7-8,10-11,13,27H2,(H2,28,29,31);4*1H4/t22-,23+,26+,27+;17-,18+,22-,23+;19-,20+,23+,24+;20-,21+,24+,25+;16-,17+,20+,21+;;;;/m11111..../s1
InChIKeyUXXOYTUKBNKLBQ-QDLLIKAASA-N
MW2410.00 g/mol
LogP28.61
Rot. Bonds27

About 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane

2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane (PubChem CID 161224326) has the molecular formula C132H177F12N15O11S and a molecular weight of 2410.00 g/mol. Its IUPAC name is 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane.

Molecular Properties

Compound Name2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane
PubChem CID161224326
Molecular FormulaC132H177F12N15O11S
Molecular Weight2410.00 g/mol
Exact Mass2408.33
IUPAC Name2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CCC(NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.CCN(CCN(C)C)C(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1.CCc1ccc2c(c1)[C@H]1O[C@@H](CN(CC)CCO)CC[C@H]1[C@H](c1ccccc1)N2.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC3CCNCC3)CC[C@H]1[C@H](c1ccccc1)N2.NCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C30H38F3N3O3.C25H32F3N3O3S.C25H30F3N3O.C25H34N2O2.C23H27F3N4O2.4CH4/c1-29(2,3)39-28(37)36-15-13-21(14-16-36)34-18-22-10-11-23-26(19-7-5-4-6-8-19)35-25-12-9-20(30(31,32)33)17-24(25)27(23)38-22;1-4-31(12-11-30(2)3)24(32)33-15-17-8-9-18-22(21-6-5-13-35-21)29-20-10-7-16(25(26,27)28)14-19(20)23(18)34-17;26-25(27,28)17-6-9-22-21(14-17)24-20(23(31-22)16-4-2-1-3-5-16)8-7-19(32-24)15-30-18-10-12-29-13-11-18;1-3-18-10-13-23-22(16-18)25-21(24(26-23)19-8-6-5-7-9-19)12-11-20(29-25)17-27(4-2)14-15-28;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;;;;/h4-9,12,17,21-23,26-27,34-35H,10-11,13-16,18H2,1-3H3;5-7,10,13-14,17-18,22-23,29H,4,8-9,11-12,15H2,1-3H3;1-6,9,14,18-20,23-24,29-31H,7-8,10-13,15H2;5-10,13,16,20-21,24-26,28H,3-4,11-12,14-15,17H2,1-2H3;1-6,9,12,16-17,20-21,30H,7-8,10-11,13,27H2,(H2,28,29,31);4*1H4/t22-,23+,26+,27+;17-,18+,22-,23+;19-,20+,23+,24+;20-,21+,24+,25+;16-,17+,20+,21+;;;;/m11111..../s1
InChIKeyUXXOYTUKBNKLBQ-QDLLIKAASA-N
XLogP28.61
TPSA295.33 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002410.00
LogP ≤ 528.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Analyze 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane?
The IUPAC name of 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane (CID 161224326) is 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane.
What is the SMILES notation for 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane?
The canonical SMILES for 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane is C.C.C.C.CC(C)(C)OC(=O)N1CCC(NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.CCN(CCN(C)C)C(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccs1.CCc1ccc2c(c1)[C@H]1O[C@@H](CN(CC)CCO)CC[C@H]1[C@H](c1ccccc1)N2.FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC3CCNCC3)CC[C@H]1[C@H](c1ccccc1)N2.NCCNC(=O)NC[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-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane?
The InChIKey is UXXOYTUKBNKLBQ-QDLLIKAASA-N. The full InChI is InChI=1S/C30H38F3N3O3.C25H32F3N3O3S.C25H30F3N3O.C25H34N2O2.C23H27F3N4O2.4CH4/c1-29(2,3)39-28(37)36-15-13-21(14-16-36)34-18-22-10-11-23-26(19-7-5-4-6-8-19)35-25-12-9-20(30(31,32)33)17-24(25)27(23)38-22;1-4-31(12-11-30(2)3)24(32)33-15-17-8-9-18-22(21-6-5-13-35-21)29-20-10-7-16(25(26,27)28)14-19(20)23(18)34-17;26-25(27,28)17-6-9-22-21(14-17)24-20(23(31-22)16-4-2-1-3-5-16)8-7-19(32-24)15-30-18-10-12-29-13-11-18;1-3-18-10-13-23-22(16-18)25-21(24(26-23)19-8-6-5-7-9-19)12-11-20(29-25)17-27(4-2)14-15-28;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;;;;/h4-9,12,17,21-23,26-27,34-35H,10-11,13-16,18H2,1-3H3;5-7,10,13-14,17-18,22-23,29H,4,8-9,11-12,15H2,1-3H3;1-6,9,14,18-20,23-24,29-31H,7-8,10-13,15H2;5-10,13,16,20-21,24-26,28H,3-4,11-12,14-15,17H2,1-2H3;1-6,9,12,16-17,20-21,30H,7-8,10-11,13,27H2,(H2,28,29,31);4*1H4/t22-,23+,26+,27+;17-,18+,22-,23+;19-,20+,23+,24+;20-,21+,24+,25+;16-,17+,20+,21+;;;;/m11111..../s1.
What are the key properties of 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane?
2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane has a molecular weight of 2410.00 g/mol, XLogP of 28.61, 27 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;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;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]piperidin-4-amine;[(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-[2-(dimethylamino)ethyl]-N-ethylcarbamate;tert-butyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]piperidine-1-carboxylate;methane is sourced from PubChem (CID 161224326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).