60158055 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 17 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 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 37 38 38 38 33 14 58 21 7 11 13 9 20 21 12 18 51 10 12 39 9 11 14 40 10 41 42 43 44 45 15 16 46 47 19 48 16 17 49 50 18 23 22 52 53 54 55 56 57 26 24 27 25 59 25 60 61 28 29 30 31 33 62 34 63 32 64 35 65 37 38 36 36 66 37 67 68 69 70 71 72 1 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 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 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 7 4 10 12 39 1 1 8 9 11 14 40 1 1 9 5 10 8 41 2 1 14 2 19 8 48 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 11.6646 11.8081 8.1219 8.8113 9.7712 6.3582 8.1421 10.1629 9.4659 8.4487 9.8334 7.164 8.5022 11.1418 6.855 7.5241 5.8609 5.5545 11.4545 10.7486 9.0992 4.5453 5.1793 3.8459 4.165 9.4046 4.2482 10.3819 8.7326 3.2727 4.9265 2.9755 10.6873 9.0379 4.6293 10.0153 3.6538 2 7.5685 10.728 9.0483 7.8337 8.4207 10.4464 9.847 9.1162 8.5239 10.9479 7.7564 6.9983 6.3572 10.8656 11.6483 12.0434 10.6173 11.3545 10.8798 12.415 5.3772 3.24 3.7515 10.7985 8.1266 2.8521 5.5313 8.6213 5.0498 10.2046 3.4696 1.8636 1.3952 2.1364 -3.3238 2.0125 -0.7843 2.6599 -0.2554 1.5425 1.9168 1.4709 0.6969 0.9213 2.4591 2.1247 3.611 1.2668 3.0757 3.8189 3.0732 2.1275 0.3169 -0.4671 -0.9959 1.8957 3.8527 2.6592 3.6443 -1.9482 0.9409 -2.1599 -2.6887 0.7208 0.2061 -0.234 -3.1121 -3.641 -0.7487 -3.8527 -0.9688 -0.454 1.2895 2.1059 0.2385 0.8429 0.3019 2.5517 3.0789 3.6973 4.2306 1.8557 4.3937 4.1474 0.9225 0.1231 -0.272 0.5108 -1.073 -0.5983 0.1389 1.886 4.4402 2.5275 4.1063 -1.7007 -2.5575 1.1764 0.3426 -4.1001 -1.2043 -4.4431 -1.5607 0.1508 -0.5905 -1.0588 8 8 6 6 5 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 9 12 14 15 17 17 18 22 23 24 26 26 27 27 28 29 30 31 32 33 34 35 12 18 39 40 5 15 2 17 18 23 22 24 25 25 28 29 30 31 33 34 32 35 37 36 36 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 842 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 00000371F07F30000400000000000000000000000001600000003C78C1020000000058B1F400001E02100800000D3EE19E2632C0F3C99200A803257254008280202505200899213846D80870F2C1D791946108669600C8C98798D8E38E80000220000200000000044000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-11-(m-tolyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-chloro-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]-11-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-chloro-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]-11-(3-methylphenyl)-1,2,3,4,6,7,12,12<I>b</I>-octahydroindolo[2,3-a]quinolizin-2-yl]-3-chloro-<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]-11-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-chloro-N-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,12bS)-11-(3-methylphenyl)-3-[(1S)-1-oxidanylethyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-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]-11-(m-tolyl)-1,2,3,4,6,7,12,12b-octahydropyrido[2,1-a]beta-carbolin-2-yl]-3-chloro-N-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H34ClN3O2/c1-19-7-4-8-21(15-19)24-11-6-12-25-26-13-14-36-18-27(20(2)37)28(17-29(36)31(26)34-30(24)25)35(3)32(38)22-9-5-10-23(33)16-22/h4-12,15-16,20,27-29,34,37H,13-14,17-18H2,1-3H3/t20-,27-,28-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGNSYHJSVNBCDW-KXPNRLJCSA-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 2021.05.07 527.2339550 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H34ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C2=CC=CC3=C2NC4=C3CCN5C4CC(C(C5)C(C)O)N(C)C(=O)C6=CC(=CC=C6)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C2=CC=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@@H](C5)[C@H](C)O)N(C)C(=O)C6=CC(=CC=C6)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.2339550 38 4 4 0 0 0 0 0 1 -1