56589052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 36 37 37 38 39 34 35 14 18 58 23 9 14 15 10 22 23 13 20 50 11 13 40 11 12 41 42 43 14 18 44 16 17 45 46 17 19 47 48 21 49 20 25 24 51 52 53 54 55 56 28 26 29 27 57 27 59 60 30 31 32 33 35 61 34 62 36 63 37 64 38 38 39 65 39 66 67 68 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 9 6 11 13 40 1 1 10 7 11 12 41 1 1 12 10 14 18 44 1 1 18 4 21 12 49 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 7.3905 10.6891 9.5184 10.8326 7.1464 7.8358 8.7957 5.3828 7.1666 8.4904 7.4732 9.1874 6.1885 8.8579 7.5268 5.8795 6.5486 10.1663 4.8854 4.579 10.479 9.7731 8.1237 3.5698 4.2038 2.8704 3.1895 8.4291 3.2727 9.4064 7.7571 3.951 2.2972 8.0624 9.7118 3.6538 2 9.0398 2.6783 6.593 8.0729 6.8582 7.4452 9.7525 8.1407 7.5484 6.7809 6.0228 10.7733 5.3817 9.8901 10.6729 11.0679 9.6418 10.379 9.9043 4.4017 11.4395 2.2646 2.776 9.8231 7.1512 4.5558 1.8766 4.0744 1.3952 9.2291 2.4941 -4.1171 -3.0593 3.4744 2.277 -0.5198 2.9244 0.0091 1.8069 2.1812 0.9613 1.1857 1.7354 2.3891 2.7235 3.8754 3.3402 4.0833 1.5312 3.3376 2.3919 0.5814 -0.2026 -0.7315 2.1602 4.1171 2.9237 3.9088 -1.6837 1.2053 -1.8954 -2.4243 0.4706 0.9853 -3.3765 -2.8477 -0.4843 0.0305 -3.5882 -0.7043 1.5539 0.503 1.1073 0.5664 2.3703 3.9617 4.495 4.6582 4.4119 1.4047 1.1869 0.3875 -0.0075 0.7752 -0.8086 -0.3339 0.4033 4.7047 2.1504 2.7919 4.3707 -1.4363 -2.2931 0.607 1.4408 -0.9398 -0.106 -4.1786 -1.2963 8 8 6 5 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 13 16 18 19 19 20 24 25 26 28 28 29 29 30 31 32 33 34 35 36 37 13 20 40 7 44 16 19 4 20 25 24 26 27 27 30 31 32 33 35 34 36 37 38 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 906 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000600000000000000000000000001600000003C78C1020000000058B1F400001E02100800000D3EE19E2632C0F3C99200A803257254008280202505200899213846D80870FEC1D79194610866B600C8C98798D9E39E80000220008200000000044001040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>,3<I>R</I>,12<I>b</I><I>S</I>)-3-[(1<I>S</I>)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12<I>b</I>-hexahydro-1<I>H</I>-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-<I>N</I>-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,12bS)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-bis(chloranyl)-N-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-keto-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-3,5-dichloro-N-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H29Cl2N3O3/c1-17(37)27-25(35(2)30(38)19-13-20(32)15-21(33)14-19)16-26-29-24(11-12-36(26)31(27)39)23-10-6-9-22(28(23)34-29)18-7-4-3-5-8-18/h3-10,13-15,17,25-27,34,37H,11-12,16H2,1-2H3/t17-,25-,26-,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FMVAAKKVFZVFLS-NPFRWRFASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.1585972 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H29Cl2N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C(CC2C3=C(CCN2C1=O)C4=C(N3)C(=CC=C4)C5=CC=CC=C5)N(C)C(=O)C6=CC(=CC(=C6)Cl)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]([C@H]1[C@H](C[C@H]2C3=C(CCN2C1=O)C4=C(N3)C(=CC=C4)C5=CC=CC=C5)N(C)C(=O)C6=CC(=CC(=C6)Cl)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.1585972 39 4 4 0 0 0 0 0 1 -1