4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide

C182H238Cl2F21N23O13S4 — CID 157472647

IUPAC4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide
SMILESC[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(CCN3CCS(=O)(=O)CC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCCC3CCOCC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCCN(C)C)C[C@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCN(C)S(C)(=O)=O)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCN3CCOC3=O)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCN3CCS(=O)(=O)CC3)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCNS(C)(=O)=O)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3=O)C[C@@H]21
InChIInChI=1S/C25H33F3N2O.C24H32F3N3O2S.2C23H28F3N3O2.C22H29Cl2N3O2S.C22H30F3N3O2S.C22H30F3N3.C21H28F3N3O2S/c1-16-21-15-30(9-2-3-17-7-11-31-12-8-17)10-6-18(21)13-23-24(16)20-14-19(25(26,27)28)4-5-22(20)29-23;1-16-20-15-30(7-2-6-29-9-11-33(31,32)12-10-29)8-5-17(20)13-22-23(16)19-14-18(24(25,26)27)3-4-21(19)28-22;1-14-18-13-28(6-2-7-29-9-10-31-22(29)30)8-5-15(18)11-20-21(14)17-12-16(23(24,25)26)3-4-19(17)27-20;1-14-18-12-28(6-7-29-8-9-31-13-21(29)30)5-4-15(18)10-20-22(14)17-11-16(23(24,25)26)2-3-19(17)27-20;1-14-17-13-27(5-4-26-6-8-30(28,29)9-7-26)3-2-15(17)10-21-22(14)16-11-18(23)19(24)12-20(16)25-21;1-14-18-13-28(9-4-8-27(2)31(3,29)30)10-7-15(18)11-20-21(14)17-12-16(22(23,24)25)5-6-19(17)26-20;1-14-18-13-28(9-4-8-27(2)3)10-7-15(18)11-20-21(14)17-12-16(22(23,24)25)5-6-19(17)26-20;1-13-17-12-27(8-3-7-25-30(2,28)29)9-6-14(17)10-19-20(13)16-11-15(21(22,23)24)4-5-18(16)26-19/h4-5,14,16-18,21,29H,2-3,6-13,15H2,1H3;3-4,14,16-17,20,28H,2,5-13,15H2,1H3;3-4,12,14-15,18,27H,2,5-11,13H2,1H3;2-3,11,14-15,18,27H,4-10,12-13H2,1H3;11-12,14-15,17,25H,2-10,13H2,1H3;5-6,12,14-15,18,26H,4,7-11,13H2,1-3H3;5-6,12,14-15,18,26H,4,7-11,13H2,1-3H3;4-5,11,13-14,17,25-26H,3,6-10,12H2,1-2H3/t16-,18-,21-;16-,17-,20-;2*14-,15-,18-;14-,15-,17-;2*14-,15-,18-;13-,14-,17-/m01110101/s1
InChIKeyBVFMCUMUSLCNMJ-KDFCONTOSA-N
MW3554.19 g/mol
LogP34.49
Rot. Bonds32

About 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide

4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 157472647) has the molecular formula C182H238Cl2F21N23O13S4 and a molecular weight of 3554.19 g/mol. Its IUPAC name is 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide
PubChem CID157472647
Molecular FormulaC182H238Cl2F21N23O13S4
Molecular Weight3554.19 g/mol
Exact Mass3550.66
IUPAC Name4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide
SMILESC[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(CCN3CCS(=O)(=O)CC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCCC3CCOCC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCCN(C)C)C[C@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCN(C)S(C)(=O)=O)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCN3CCOC3=O)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCN3CCS(=O)(=O)CC3)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCNS(C)(=O)=O)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3=O)C[C@@H]21
InChIInChI=1S/C25H33F3N2O.C24H32F3N3O2S.2C23H28F3N3O2.C22H29Cl2N3O2S.C22H30F3N3O2S.C22H30F3N3.C21H28F3N3O2S/c1-16-21-15-30(9-2-3-17-7-11-31-12-8-17)10-6-18(21)13-23-24(16)20-14-19(25(26,27)28)4-5-22(20)29-23;1-16-20-15-30(7-2-6-29-9-11-33(31,32)12-10-29)8-5-17(20)13-22-23(16)19-14-18(24(25,26)27)3-4-21(19)28-22;1-14-18-13-28(6-2-7-29-9-10-31-22(29)30)8-5-15(18)11-20-21(14)17-12-16(23(24,25)26)3-4-19(17)27-20;1-14-18-12-28(6-7-29-8-9-31-13-21(29)30)5-4-15(18)10-20-22(14)17-11-16(23(24,25)26)2-3-19(17)27-20;1-14-17-13-27(5-4-26-6-8-30(28,29)9-7-26)3-2-15(17)10-21-22(14)16-11-18(23)19(24)12-20(16)25-21;1-14-18-13-28(9-4-8-27(2)31(3,29)30)10-7-15(18)11-20-21(14)17-12-16(22(23,24)25)5-6-19(17)26-20;1-14-18-13-28(9-4-8-27(2)3)10-7-15(18)11-20-21(14)17-12-16(22(23,24)25)5-6-19(17)26-20;1-13-17-12-27(8-3-7-25-30(2,28)29)9-6-14(17)10-19-20(13)16-11-15(21(22,23)24)4-5-18(16)26-19/h4-5,14,16-18,21,29H,2-3,6-13,15H2,1H3;3-4,14,16-17,20,28H,2,5-13,15H2,1H3;3-4,12,14-15,18,27H,2,5-11,13H2,1H3;2-3,11,14-15,18,27H,4-10,12-13H2,1H3;11-12,14-15,17,25H,2-10,13H2,1H3;5-6,12,14-15,18,26H,4,7-11,13H2,1-3H3;5-6,12,14-15,18,26H,4,7-11,13H2,1-3H3;4-5,11,13-14,17,25-26H,3,6-10,12H2,1-2H3/t16-,18-,21-;16-,17-,20-;2*14-,15-,18-;14-,15-,17-;2*14-,15-,18-;13-,14-,17-/m01110101/s1
InChIKeyBVFMCUMUSLCNMJ-KDFCONTOSA-N
XLogP34.49
TPSA382.10 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003554.19
LogP ≤ 534.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide with MolForge

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What is the IUPAC name of 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide (CID 157472647) is 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide is C[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(CCN3CCS(=O)(=O)CC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCCC3CCOCC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCCN(C)C)C[C@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCN(C)S(C)(=O)=O)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCN3CCOC3=O)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCN3CCS(=O)(=O)CC3)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCNS(C)(=O)=O)C[C@@H]21.C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3=O)C[C@@H]21.
What is the InChIKey of 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is BVFMCUMUSLCNMJ-KDFCONTOSA-N. The full InChI is InChI=1S/C25H33F3N2O.C24H32F3N3O2S.2C23H28F3N3O2.C22H29Cl2N3O2S.C22H30F3N3O2S.C22H30F3N3.C21H28F3N3O2S/c1-16-21-15-30(9-2-3-17-7-11-31-12-8-17)10-6-18(21)13-23-24(16)20-14-19(25(26,27)28)4-5-22(20)29-23;1-16-20-15-30(7-2-6-29-9-11-33(31,32)12-10-29)8-5-17(20)13-22-23(16)19-14-18(24(25,26)27)3-4-21(19)28-22;1-14-18-13-28(6-2-7-29-9-10-31-22(29)30)8-5-15(18)11-20-21(14)17-12-16(23(24,25)26)3-4-19(17)27-20;1-14-18-12-28(6-7-29-8-9-31-13-21(29)30)5-4-15(18)10-20-22(14)17-11-16(23(24,25)26)2-3-19(17)27-20;1-14-17-13-27(5-4-26-6-8-30(28,29)9-7-26)3-2-15(17)10-21-22(14)16-11-18(23)19(24)12-20(16)25-21;1-14-18-13-28(9-4-8-27(2)31(3,29)30)10-7-15(18)11-20-21(14)17-12-16(22(23,24)25)5-6-19(17)26-20;1-14-18-13-28(9-4-8-27(2)3)10-7-15(18)11-20-21(14)17-12-16(22(23,24)25)5-6-19(17)26-20;1-13-17-12-27(8-3-7-25-30(2,28)29)9-6-14(17)10-19-20(13)16-11-15(21(22,23)24)4-5-18(16)26-19/h4-5,14,16-18,21,29H,2-3,6-13,15H2,1H3;3-4,14,16-17,20,28H,2,5-13,15H2,1H3;3-4,12,14-15,18,27H,2,5-11,13H2,1H3;2-3,11,14-15,18,27H,4-10,12-13H2,1H3;11-12,14-15,17,25H,2-10,13H2,1H3;5-6,12,14-15,18,26H,4,7-11,13H2,1-3H3;5-6,12,14-15,18,26H,4,7-11,13H2,1-3H3;4-5,11,13-14,17,25-26H,3,6-10,12H2,1-2H3/t16-,18-,21-;16-,17-,20-;2*14-,15-,18-;14-,15-,17-;2*14-,15-,18-;13-,14-,17-/m01110101/s1.
What are the key properties of 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide?
4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 3554.19 g/mol, XLogP of 34.49, 32 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aS,11S,11aR)-8,9-dichloro-11-methyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1,4-thiazinane 1,1-dioxide;(4aS,11S,11aR)-11-methyl-2-[3-(oxan-4-yl)propyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-N,N-dimethylpropan-1-amine;4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholin-3-one;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-N-methylmethanesulfonamide;3-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,3-oxazolidin-2-one;4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 157472647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).