51361005 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 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 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 27 28 29 29 30 30 31 32 33 31 32 14 18 52 23 9 14 15 10 22 23 13 20 44 11 13 34 11 12 35 36 37 14 18 38 16 17 39 40 17 19 41 42 21 43 20 24 25 45 46 47 48 49 50 27 26 51 28 53 28 54 29 30 55 32 56 31 57 33 33 58 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 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 9 6 11 13 34 1 1 10 7 11 12 35 1 1 12 10 14 18 38 1 1 18 4 21 12 43 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 6.52 9.8187 8.648 9.9622 6.276 6.9654 7.9253 4.5124 6.2962 7.62 6.6028 8.317 5.3181 7.9875 6.6564 5.0091 5.6782 9.2959 4.015 3.7086 9.6086 8.9027 7.2533 3.3334 2.6994 2.3191 7.5587 2 8.536 6.8867 7.192 8.8414 8.1694 5.7226 8.2262 5.9878 6.5748 8.8821 7.2703 6.678 5.9105 5.1524 9.9029 4.5113 9.0197 9.8024 10.1975 8.7714 9.5086 9.0339 3.5313 10.5691 2.5152 1.9056 1.3942 8.9527 6.2808 8.3587 -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 4.1171 2.1602 3.9088 -1.6837 2.9237 -1.8954 -2.4243 -3.3765 -2.8477 -3.5882 1.5539 0.8312 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 1.5682 4.3707 2.7919 -1.4363 -2.2931 -4.1786 8 8 6 5 6 8 8 5 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 27 27 29 30 31 32 13 20 34 7 38 16 19 4 20 24 25 26 28 28 29 30 32 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 759 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000600000000000000000000000001600000003C7881000000000058B1F400001E02100800000D3EE19E2632C0F3C99200A803257254008280202507200899213866D80870FEC1D79194610866B600C8C98798D9E39E80000020008200000000004001040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-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 2021.10.14 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-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 2021.10.14 <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-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 2021.10.14 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-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 2021.10.14 N-[(2S,3R,12bS)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-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 2021.10.14 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-keto-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 2021.10.14 InChI=1S/C25H25Cl2N3O3/c1-13(31)22-20(29(2)24(32)14-9-15(26)11-16(27)10-14)12-21-23-18(7-8-30(21)25(22)33)17-5-3-4-6-19(17)28-23/h3-6,9-11,13,20-22,28,31H,7-8,12H2,1-2H3/t13-,20-,21-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KUJXUGQASSDLJW-PXAUIPFGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.1272971 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H25Cl2N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1C(CC2C3=C(CCN2C1=O)C4=CC=CC=C4N3)N(C)C(=O)C5=CC(=CC(=C5)Cl)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]([C@H]1[C@H](C[C@H]2C3=C(CCN2C1=O)C4=CC=CC=C4N3)N(C)C(=O)C5=CC(=CC(=C5)Cl)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.1272971 33 4 4 0 0 0 0 0 1 -1