3068143 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 69 70 71 72 73 74 75 76 77 78 79 17 17 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 22 22 22 23 23 24 24 25 25 25 26 26 27 27 28 30 30 31 31 32 34 34 34 35 35 35 36 36 36 37 37 37 78 79 28 34 29 35 32 36 33 37 11 13 15 18 25 57 10 12 14 38 13 16 39 12 17 40 41 42 43 44 18 45 46 19 47 48 22 49 50 20 23 21 51 20 52 53 24 26 30 54 55 56 28 58 29 59 27 60 61 27 31 62 63 29 32 64 33 65 33 66 67 68 69 70 71 72 73 74 75 76 77 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 10 14 12 38 2 1 10 9 16 13 39 2 1 11 7 12 17 40 1 1 18 8 21 14 51 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 69 70 71 72 73 74 75 76 77 78 79 5.7397 5.7397 9.3057 11.0796 1.4092 1.3938 7.5616 5.8034 5.7616 5.7616 7.5616 6.6676 6.6676 4.8975 8.4276 4.8975 8.4276 4.9014 9.2936 9.2936 4.0033 4.9014 8.4116 10.2036 5.7954 3.9956 4.8854 9.3096 10.2117 3.1412 3.1257 2.2713 2.2636 10.1698 11.9437 0.5393 1.386 5.7652 5.224 7.5681 7.0722 6.274 6.274 7.0722 4.2873 4.6832 8.0291 8.8262 4.6832 4.2873 5.4377 9.5057 9.9042 4.2814 4.9037 5.5213 6.3416 7.8711 10.737 6.407 5.9999 5.2753 4.4772 3.1459 3.121 10.4819 10.7056 9.8578 11.6316 12.4794 12.2558 0.8452 0 0.2335 2.006 1.3813 0.7661 6.7397 6.7397 0 2.54 11.2935 10.2693 9.7561 11.756 7.2242 10.2692 8.245 7.2034 8.2242 8.7589 6.6895 8.7484 6.7242 6.7 8.7242 9.7483 7.2242 8.2242 10.2761 5.7 9.7657 8.731 11.3108 11.2761 11.8176 10.2935 9.7726 9.7694 11.7694 10.2627 11.2627 11.7968 9.766 10.2494 12.756 8.865 7.5124 9.0742 9.2286 9.2379 6.2105 6.2198 8.8584 8.1666 6.2492 6.2492 7.2818 6.59 9.4373 6.6416 7.3319 5.6977 5.0801 5.7024 9.9612 10.0695 8.4149 11.2094 11.896 12.2996 12.2843 9.1494 12.3894 11.261 12.1089 12.3325 9.2302 9.4539 10.3017 10.7887 10.5552 9.7101 12.7608 13.376 12.7512 0 2.54 5 6 6 8 8 6 8 8 8 8 8 8 8 8 8 8 9 10 11 17 17 18 20 21 21 23 24 26 28 30 31 32 14 16 40 20 23 14 24 26 30 28 29 31 29 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 679 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B38000600000000000000000000000000000000003C78B1020000000000B14000001E00100000000D2CC19806320683C004008002204200008208002020000088800E8C880D262284B11B84302A64D0118AA807B0D0F30EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>,11<I>b</I><I>S</I>)-2-[[(1<I>R</I>)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11<I>b</I>-hexahydro-1<I>H</I>-benzo[a]quinolizine;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H40N2O4.2ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H/t18-,21-,24+,25-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JROGBPMEKVAPEH-GXGBFOEMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.2521632 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H42Cl2N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 553.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.2521632 37 4 4 0 0 0 0 0 3 -1