56589064 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 8 8 8 8 8 7 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 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 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 16 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 26 26 27 27 28 29 29 30 30 31 31 32 32 33 34 34 36 36 37 37 38 38 39 39 40 40 41 15 19 60 25 33 38 35 38 10 15 16 11 23 25 14 21 52 25 32 63 12 14 42 12 13 43 44 45 15 19 46 17 18 47 48 18 20 49 50 22 51 21 26 24 53 54 55 56 57 58 27 29 28 59 28 61 62 30 31 33 64 34 65 36 37 35 35 66 39 67 40 68 69 70 41 71 41 72 73 2 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 10 6 12 14 42 1 1 11 7 12 13 43 1 1 13 11 15 19 46 1 1 19 2 22 13 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 10.4203 11.7345 8.0484 2 3.0917 8.7377 9.6977 6.2847 9.331 8.0686 9.3923 8.3752 10.0893 7.0904 9.7598 8.4287 6.7814 7.4506 11.0683 5.7874 5.481 11.3809 10.675 4.4718 9.0257 5.1058 3.7724 4.0915 4.1746 3.1991 4.8529 8.6591 2.902 4.5558 3.5803 7.6817 8.9644 2.117 7.0097 8.2924 7.3151 7.495 8.9748 7.7602 8.3472 10.6544 9.0427 8.4504 7.6828 6.9248 11.6752 6.2836 10.792 11.5748 11.9699 10.5438 11.281 10.8063 5.3037 12.3415 3.1665 3.678 9.937 2.7786 5.4577 4.9763 7.4924 9.5704 1.4971 2.0597 6.4038 8.4817 6.8984 3.4744 2.277 -0.5198 -0.3875 -1.57 2.9244 0.0091 1.8069 -1.6837 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 2.1602 -0.7315 4.1171 2.9237 3.9088 1.2053 0.9853 0.4706 -2.4243 0.0305 -0.4843 -0.7043 -2.2126 -3.3765 -1.3746 -2.9532 -4.1171 -3.9054 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 -1.815 1.4408 0.607 -0.9398 -1.6222 -3.5078 -1.3825 -1.992 -2.8219 -4.7075 -4.3646 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 10 11 13 14 17 19 20 20 21 24 26 27 29 29 30 31 32 32 33 34 36 37 39 40 14 21 42 7 46 17 20 2 21 26 24 27 28 28 30 31 33 34 36 37 35 35 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 976 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07FB8000000000000000000000000000001624000003C78C1020000000058B1F400001E00100800000D3CE19E0733CEF3C99600A803257254008288202122200899213EEC989D76FEC4F19BB4702A6EF613CEE82798D9F39EA0000300000240004000060000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-phenyl-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-phenylurea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>S</I>,3<I>R</I>,12<I>b</I><I>S</I>)-11-(1,3-benzodioxol-5-yl)-3-[(1<I>S</I>)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12<I>b</I>-hexahydro-1<I>H</I>-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-phenylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-phenylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-phenyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-hydroxyethyl]-4-keto-2,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-1-methyl-3-phenyl-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H32N4O5/c1-18(37)28-24(35(2)32(39)33-20-7-4-3-5-8-20)16-25-30-23(13-14-36(25)31(28)38)22-10-6-9-21(29(22)34-30)19-11-12-26-27(15-19)41-17-40-26/h3-12,15,18,24-25,28,34,37H,13-14,16-17H2,1-2H3,(H,33,39)/t18-,24-,25-,28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FFXMQDFNEXMIDG-SDLQSRIMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.23727013 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H32N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.6 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=CC6=C(C=C5)OCO6)N(C)C(=O)NC7=CC=CC=C7)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=CC6=C(C=C5)OCO6)N(C)C(=O)NC7=CC=CC=C7)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.23727013 41 4 4 0 0 0 0 0 1 -1