(4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one

C171H204Cl2F21N19O2 — CID 160781631

IUPAC(4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one
SMILESCC(C)[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(C)C[C@H]21.CN1CC[C@H]2Cc3[nH]c4ccc(C(F)(F)F)cc4c3[C@@H](c3ccccc3)[C@@H]2C1.C[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(C)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(C)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(CCCN3CCCC3=O)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C24H30F3N3O.C24H25F3N2.C23H30F3N3O.C23H23F3N2.C22H30F3N3.C20H25F3N2.C18H21F3N2.C17H20Cl2N2/c1-15-19-14-29(8-3-10-30-9-2-4-22(30)31)11-7-16(19)12-21-23(15)18-13-17(24(25,26)27)5-6-20(18)28-21;1-15-20-14-29(13-16-5-3-2-4-6-16)10-9-17(20)11-22-23(15)19-12-18(24(25,26)27)7-8-21(19)28-22;1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21;1-28-10-9-15-11-20-22(21(18(15)13-28)14-5-3-2-4-6-14)17-12-16(23(24,25)26)7-8-19(17)27-20;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;1-11(2)18-15-10-25(3)7-6-12(15)8-17-19(18)14-9-13(20(21,22)23)4-5-16(14)24-17;1-10-14-9-23(2)6-5-11(14)7-16-17(10)13-8-12(18(19,20)21)3-4-15(13)22-16;1-9-12-8-21(2)4-3-10(12)5-16-17(9)11-6-13(18)14(19)7-15(11)20-16/h5-6,13,15-16,19,28H,2-4,7-12,14H2,1H3;2-8,12,15,17,20,28H,9-11,13-14H2,1H3;2-3,13,15-16,19,27H,4-12,14H2,1H3;2-8,12,15,18,21,27H,9-11,13H2,1H3;5-6,12,14-15,18,26H,4,7-11,13H2,1-3H3;4-5,9,11-12,15,18,24H,6-8,10H2,1-3H3;3-4,8,10-11,14,22H,5-7,9H2,1-2H3;6-7,9-10,12,20H,3-5,8H2,1-2H3/t15-,16-,19-;15-,17-,20-;15-,16-,19-;15-,18+,21-;14-,15-,18-;12-,15+,18-;10-,11-,14-;9-,10-,12-/m00000000/s1
InChIKeySAQSYKXNFBOLSK-JMWQGISQSA-N
MW3027.51 g/mol
LogP39.24
Rot. Bonds15

About (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one

(4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one (PubChem CID 160781631) has the molecular formula C171H204Cl2F21N19O2 and a molecular weight of 3027.51 g/mol. Its IUPAC name is (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one
PubChem CID160781631
Molecular FormulaC171H204Cl2F21N19O2
Molecular Weight3027.51 g/mol
Exact Mass3024.55
IUPAC Name(4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one
SMILESCC(C)[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(C)C[C@H]21.CN1CC[C@H]2Cc3[nH]c4ccc(C(F)(F)F)cc4c3[C@@H](c3ccccc3)[C@@H]2C1.C[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(C)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(C)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(CCCN3CCCC3=O)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C24H30F3N3O.C24H25F3N2.C23H30F3N3O.C23H23F3N2.C22H30F3N3.C20H25F3N2.C18H21F3N2.C17H20Cl2N2/c1-15-19-14-29(8-3-10-30-9-2-4-22(30)31)11-7-16(19)12-21-23(15)18-13-17(24(25,26)27)5-6-20(18)28-21;1-15-20-14-29(13-16-5-3-2-4-6-16)10-9-17(20)11-22-23(15)19-12-18(24(25,26)27)7-8-21(19)28-22;1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21;1-28-10-9-15-11-20-22(21(18(15)13-28)14-5-3-2-4-6-14)17-12-16(23(24,25)26)7-8-19(17)27-20;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;1-11(2)18-15-10-25(3)7-6-12(15)8-17-19(18)14-9-13(20(21,22)23)4-5-16(14)24-17;1-10-14-9-23(2)6-5-11(14)7-16-17(10)13-8-12(18(19,20)21)3-4-15(13)22-16;1-9-12-8-21(2)4-3-10(12)5-16-17(9)11-6-13(18)14(19)7-15(11)20-16/h5-6,13,15-16,19,28H,2-4,7-12,14H2,1H3;2-8,12,15,17,20,28H,9-11,13-14H2,1H3;2-3,13,15-16,19,27H,4-12,14H2,1H3;2-8,12,15,18,21,27H,9-11,13H2,1H3;5-6,12,14-15,18,26H,4,7-11,13H2,1-3H3;4-5,9,11-12,15,18,24H,6-8,10H2,1-3H3;3-4,8,10-11,14,22H,5-7,9H2,1-2H3;6-7,9-10,12,20H,3-5,8H2,1-2H3/t15-,16-,19-;15-,17-,20-;15-,16-,19-;15-,18+,21-;14-,15-,18-;12-,15+,18-;10-,11-,14-;9-,10-,12-/m00000000/s1
InChIKeySAQSYKXNFBOLSK-JMWQGISQSA-N
XLogP39.24
TPSA188.26 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003027.51
LogP ≤ 539.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 157472647
CID 157472647
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;4-[2-[(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-[(11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]methanesulfonamide;N-[3-[(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-[(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-[(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 159077319
Ethyl 6-chloro-1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 159705902
(4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one
CID 160825272

Frequently Asked Questions

What is the IUPAC name of (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one?
The IUPAC name of (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one (CID 160781631) is (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one is CC(C)[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(C)C[C@H]21.CN1CC[C@H]2Cc3[nH]c4ccc(C(F)(F)F)cc4c3[C@@H](c3ccccc3)[C@@H]2C1.C[C@@H]1c2c([nH]c3cc(Cl)c(Cl)cc23)C[C@@H]2CCN(C)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(C)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(CCCN3CCCC3=O)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(Cc3ccccc3)C[C@H]21.
What is the InChIKey of (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one?
The InChIKey is SAQSYKXNFBOLSK-JMWQGISQSA-N. The full InChI is InChI=1S/C24H30F3N3O.C24H25F3N2.C23H30F3N3O.C23H23F3N2.C22H30F3N3.C20H25F3N2.C18H21F3N2.C17H20Cl2N2/c1-15-19-14-29(8-3-10-30-9-2-4-22(30)31)11-7-16(19)12-21-23(15)18-13-17(24(25,26)27)5-6-20(18)28-21;1-15-20-14-29(13-16-5-3-2-4-6-16)10-9-17(20)11-22-23(15)19-12-18(24(25,26)27)7-8-21(19)28-22;1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21;1-28-10-9-15-11-20-22(21(18(15)13-28)14-5-3-2-4-6-14)17-12-16(23(24,25)26)7-8-19(17)27-20;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;1-11(2)18-15-10-25(3)7-6-12(15)8-17-19(18)14-9-13(20(21,22)23)4-5-16(14)24-17;1-10-14-9-23(2)6-5-11(14)7-16-17(10)13-8-12(18(19,20)21)3-4-15(13)22-16;1-9-12-8-21(2)4-3-10(12)5-16-17(9)11-6-13(18)14(19)7-15(11)20-16/h5-6,13,15-16,19,28H,2-4,7-12,14H2,1H3;2-8,12,15,17,20,28H,9-11,13-14H2,1H3;2-3,13,15-16,19,27H,4-12,14H2,1H3;2-8,12,15,18,21,27H,9-11,13H2,1H3;5-6,12,14-15,18,26H,4,7-11,13H2,1-3H3;4-5,9,11-12,15,18,24H,6-8,10H2,1-3H3;3-4,8,10-11,14,22H,5-7,9H2,1-2H3;6-7,9-10,12,20H,3-5,8H2,1-2H3/t15-,16-,19-;15-,17-,20-;15-,16-,19-;15-,18+,21-;14-,15-,18-;12-,15+,18-;10-,11-,14-;9-,10-,12-/m00000000/s1.
What are the key properties of (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one?
(4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one has a molecular weight of 3027.51 g/mol, XLogP of 39.24, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11S,11aR)-2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-8,9-dichloro-2,11-dimethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11R,11aR)-2-methyl-11-phenyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole;(4aS,11S,11aR)-2-methyl-11-propan-2-yl-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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine;1-[3-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 160781631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).