6603320 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 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 27 29 29 30 30 31 33 33 33 34 34 34 35 35 35 36 36 36 77 27 33 28 34 31 35 32 36 10 12 14 17 24 56 9 11 13 37 12 15 38 11 16 39 40 41 42 43 17 44 45 18 46 47 21 48 49 19 22 20 50 19 51 52 23 25 29 53 54 55 27 57 28 60 26 58 59 26 30 61 62 28 31 63 32 64 32 65 66 67 68 69 70 71 72 73 74 75 76 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 8 9 13 11 37 2 1 9 8 15 12 38 2 1 10 6 11 16 39 1 1 17 7 20 13 50 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 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 3.1258 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 6.407 5.9999 10.737 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 0 8.7534 7.7293 7.216 9.216 4.6842 7.7291 5.705 4.6634 5.6842 6.2188 4.1495 6.2083 4.1842 4.16 6.1842 7.2083 4.6842 5.6842 7.7361 3.16 7.2257 6.191 8.7707 8.736 9.2776 7.7534 7.2326 7.2294 9.2293 7.7227 8.7227 9.2568 7.2259 7.7094 10.216 6.325 4.9723 6.5341 6.6886 6.6978 3.6705 3.6797 6.3183 5.6265 3.7092 3.7092 4.7418 4.05 6.8973 4.1016 4.7918 3.1576 2.54 3.1624 7.4212 7.5294 8.6693 9.356 5.8748 9.7596 9.7442 6.6094 9.8493 8.721 9.5688 9.7925 6.6902 6.9139 7.7617 8.2487 8.0152 7.17 10.2207 10.8359 10.2112 0 5 6 6 8 8 6 8 8 8 8 8 8 8 8 8 8 8 9 10 16 16 17 19 20 20 22 23 25 27 29 30 31 13 15 39 19 22 13 23 25 29 27 28 30 28 31 32 32 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 2 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 00000371F07B38000400000000000000000000000000000000003C78B1020000000000B14000001E00100000000D2CC19806320683C004008002204200008208002020000088800E8C880D262284B11B84302A64D0118AA807B0D0F30EA0000100001040004000020000208000000000000000 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H40N2O4.ClH/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;1H/t18-,21-,24+,25-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HUEYSSLYFJVUIS-MRFSYGAJSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.2754855 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H41ClN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 517.1 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 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 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 2021.10.14 516.2754855 36 4 4 0 0 0 0 0 2 -1