3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane

C127H168F15N17O10S — CID 160574793

IUPAC3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane
SMILESC.C.C.C.C.CC(C)(N)CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CC(C)NCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCN(C)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.O=C(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)N1CCNCC1
InChIInChI=1S/2C26H33F3N4O2.C25H29F3N4O2.C24H30F3N3O.C21H23F3N2O3S.5CH4/c1-32(2)13-14-33(3)25(34)30-16-19-10-11-20-23(17-7-5-4-6-8-17)31-22-12-9-18(26(27,28)29)15-21(22)24(20)35-19;1-16(2)30-12-13-31-25(34)32-15-19-9-10-20-23(17-6-4-3-5-7-17)33-22-11-8-18(26(27,28)29)14-21(22)24(20)35-19;26-25(27,28)17-6-9-21-20(14-17)23-19(22(31-21)16-4-2-1-3-5-16)8-7-18(34-23)15-30-24(33)32-12-10-29-11-13-32;1-23(2,28)14-29-13-17-9-10-18-21(15-6-4-3-5-7-15)30-20-11-8-16(24(25,26)27)12-19(20)22(18)31-17;1-30(27,28)25-12-15-8-9-16-19(13-5-3-2-4-6-13)26-18-10-7-14(21(22,23)24)11-17(18)20(16)29-15;;;;;/h4-9,12,15,19-20,23-24,31H,10-11,13-14,16H2,1-3H3,(H,30,34);3-8,11,14,16,19-20,23-24,30,33H,9-10,12-13,15H2,1-2H3,(H2,31,32,34);1-6,9,14,18-19,22-23,29,31H,7-8,10-13,15H2,(H,30,33);3-8,11-12,17-18,21-22,29-30H,9-10,13-14,28H2,1-2H3;2-7,10-11,15-16,19-20,25-26H,8-9,12H2,1H3;5*1H4/t2*19-,20+,23+,24+;18-,19+,22+,23+;17-,18+,21+,22+;15-,16+,19+,20+;;;;;/m11111...../s1
InChIKeyRAZUTAPVOAIKHB-UWBCUHGWSA-N
MW2409.89 g/mol
LogP26.71
Rot. Bonds25

About 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane

3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane (PubChem CID 160574793) has the molecular formula C127H168F15N17O10S and a molecular weight of 2409.89 g/mol. Its IUPAC name is 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane.

Molecular Properties

Compound Name3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane
PubChem CID160574793
Molecular FormulaC127H168F15N17O10S
Molecular Weight2409.89 g/mol
Exact Mass2408.26
IUPAC Name3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane
SMILESC.C.C.C.C.CC(C)(N)CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CC(C)NCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCN(C)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.O=C(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)N1CCNCC1
InChIInChI=1S/2C26H33F3N4O2.C25H29F3N4O2.C24H30F3N3O.C21H23F3N2O3S.5CH4/c1-32(2)13-14-33(3)25(34)30-16-19-10-11-20-23(17-7-5-4-6-8-17)31-22-12-9-18(26(27,28)29)15-21(22)24(20)35-19;1-16(2)30-12-13-31-25(34)32-15-19-9-10-20-23(17-6-4-3-5-7-17)33-22-11-8-18(26(27,28)29)14-21(22)24(20)35-19;26-25(27,28)17-6-9-21-20(14-17)23-19(22(31-21)16-4-2-1-3-5-16)8-7-18(34-23)15-30-24(33)32-12-10-29-11-13-32;1-23(2,28)14-29-13-17-9-10-18-21(15-6-4-3-5-7-15)30-20-11-8-16(24(25,26)27)12-19(20)22(18)31-17;1-30(27,28)25-12-15-8-9-16-19(13-5-3-2-4-6-13)26-18-10-7-14(21(22,23)24)11-17(18)20(16)29-15;;;;;/h4-9,12,15,19-20,23-24,31H,10-11,13-14,16H2,1-3H3,(H,30,34);3-8,11,14,16,19-20,23-24,30,33H,9-10,12-13,15H2,1-2H3,(H2,31,32,34);1-6,9,14,18-19,22-23,29,31H,7-8,10-13,15H2,(H,30,33);3-8,11-12,17-18,21-22,29-30H,9-10,13-14,28H2,1-2H3;2-7,10-11,15-16,19-20,25-26H,8-9,12H2,1H3;5*1H4/t2*19-,20+,23+,24+;18-,19+,22+,23+;17-,18+,21+,22+;15-,16+,19+,20+;;;;;/m11111...../s1
InChIKeyRAZUTAPVOAIKHB-UWBCUHGWSA-N
XLogP26.71
TPSA323.63 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms170
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.89
LogP ≤ 526.71
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane?
The IUPAC name of 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane (CID 160574793) is 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane.
What is the SMILES notation for 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane?
The canonical SMILES for 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane is C.C.C.C.C.CC(C)(N)CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CC(C)NCCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CN(C)CCN(C)C(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.CS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.O=C(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)N1CCNCC1.
What is the InChIKey of 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane?
The InChIKey is RAZUTAPVOAIKHB-UWBCUHGWSA-N. The full InChI is InChI=1S/2C26H33F3N4O2.C25H29F3N4O2.C24H30F3N3O.C21H23F3N2O3S.5CH4/c1-32(2)13-14-33(3)25(34)30-16-19-10-11-20-23(17-7-5-4-6-8-17)31-22-12-9-18(26(27,28)29)15-21(22)24(20)35-19;1-16(2)30-12-13-31-25(34)32-15-19-9-10-20-23(17-6-4-3-5-7-17)33-22-11-8-18(26(27,28)29)14-21(22)24(20)35-19;26-25(27,28)17-6-9-21-20(14-17)23-19(22(31-21)16-4-2-1-3-5-16)8-7-18(34-23)15-30-24(33)32-12-10-29-11-13-32;1-23(2,28)14-29-13-17-9-10-18-21(15-6-4-3-5-7-15)30-20-11-8-16(24(25,26)27)12-19(20)22(18)31-17;1-30(27,28)25-12-15-8-9-16-19(13-5-3-2-4-6-13)26-18-10-7-14(21(22,23)24)11-17(18)20(16)29-15;;;;;/h4-9,12,15,19-20,23-24,31H,10-11,13-14,16H2,1-3H3,(H,30,34);3-8,11,14,16,19-20,23-24,30,33H,9-10,12-13,15H2,1-2H3,(H2,31,32,34);1-6,9,14,18-19,22-23,29,31H,7-8,10-13,15H2,(H,30,33);3-8,11-12,17-18,21-22,29-30H,9-10,13-14,28H2,1-2H3;2-7,10-11,15-16,19-20,25-26H,8-9,12H2,1H3;5*1H4/t2*19-,20+,23+,24+;18-,19+,22+,23+;17-,18+,21+,22+;15-,16+,19+,20+;;;;;/m11111...../s1.
What are the key properties of 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane?
3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane has a molecular weight of 2409.89 g/mol, XLogP of 26.71, 25 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-[2-(dimethylamino)ethyl]-1-methylurea;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]methanesulfonamide;1-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-methylpropane-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]piperazine-1-carboxamide;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-(propan-2-ylamino)ethyl]urea;methane is sourced from PubChem (CID 160574793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).