44601683 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 17 8 8 8 8 7 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 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 1 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 22 22 23 23 23 24 24 25 26 26 26 27 27 27 28 28 29 29 31 31 31 32 32 32 33 33 34 34 35 36 37 37 38 38 39 39 39 40 40 41 41 42 43 43 44 44 44 45 45 45 46 46 47 47 35 18 21 30 46 47 11 17 18 14 25 58 21 26 27 30 39 78 43 44 45 12 14 15 13 21 48 16 49 50 19 22 51 52 18 23 53 20 54 55 20 24 56 57 28 59 60 30 61 62 25 29 33 31 63 64 32 65 66 37 38 35 67 34 68 69 34 70 71 36 72 73 74 36 75 40 76 41 77 43 79 80 42 81 42 82 83 84 85 46 86 87 47 88 89 90 91 92 93 1 2 2 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 2 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 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 6 12 14 15 1 1 12 11 21 13 48 2 1 16 13 18 23 53 1 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 2 8.9957 5.9362 9.9973 14.9329 7.3132 4.8601 7.4668 11.2889 13.6004 6.644 6.9506 7.9678 5.6659 6.2694 8.6648 7.0041 8.3352 5.3569 6.026 6.7314 5.2791 9.6437 4.3628 4.0564 7.2476 8.4213 4.61 3.6812 10.31 7.983 9.1567 3.0472 8.9375 2.6669 2.3478 4.919 3.6318 11.9552 4.25 2.9627 3.2718 12.9341 13.2877 14.5793 13.9539 15.2456 7.3708 7.7326 8.4927 6.2478 6.8759 9.0769 7.6181 7.0258 6.2582 5.5002 4.5493 5.3725 4.7187 9.4136 10.1707 6.6755 6.913 8.9143 8.1366 3.8791 7.49 8.2677 9.7288 9.4913 2.863 9.0166 9.5568 1.742 5.5255 3.4402 11.4828 12.1852 11.4281 4.4416 2.3562 2.8569 12.7041 13.4611 12.9041 12.7414 14.3493 15.1063 14.184 13.4269 15.6292 15.7919 3.1865 2.007 -1.8638 1.7595 3.3842 1.457 0.3395 -1.935 0.6055 1.8928 0.7138 -0.2816 -0.5061 0.9218 -0.2133 0.268 2.408 1.2562 1.8728 2.616 -1.2573 -0.3525 0.0639 1.8702 0.9245 -2.9107 -1.637 -1.0957 2.6497 0.8096 -3.5883 -2.3147 0.6928 -3.2904 2.4414 1.4563 -2.0467 -0.8877 1.3512 -2.7899 -1.6309 -2.582 1.147 2.8426 1.6886 3.5883 2.4343 0.1743 -1.0797 -0.836 -0.833 -0.3422 0.7312 2.4943 3.0277 3.1908 2.9445 -0.1969 0.2605 -0.0872 -0.5119 -0.2626 -2.6718 -3.4326 -1.261 -1.0862 3.2373 -3.9644 -4.1391 -2.5536 -1.7927 0.1008 -3.9053 -3.3192 1.3246 -2.1756 -0.298 0.0165 1.9269 1.6777 -3.3796 -1.502 -3.0427 0.5713 0.8205 3.3297 2.5494 1.1129 1.3621 4.1641 3.9149 1.9472 2.7275 8 8 6 5 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 12 14 16 19 24 24 25 28 28 29 33 35 37 38 40 41 14 25 15 21 19 23 24 25 29 33 37 38 35 36 36 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1110 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000400000000000000000000000001600000003C78B1620000000058B1F400001E02100000000D8AE19E2630C0F3C99400A803257254008280202107200899A13866980A60FAC1D391972008609600D8C8071D8BC09E80004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholinoethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,12bS)-9-chloro-4-oxo-1-[oxo(1-piperidinyl)methyl]-12b-(2-phenylethyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(4-morpholinyl)ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>S</I>,3<I>R</I>,12<I>b</I><I>S</I>)-9-chloro-4-oxo-12<I>b</I>-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-<I>N</I>-(2-morpholin-4-ylethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,12bS)-9-chloranyl-4-oxidanylidene-12b-(2-phenylethyl)-1-piperidin-1-ylcarbonyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-morpholin-4-ylethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,12bS)-9-chloro-4-keto-12b-phenethyl-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydropyrido[2,1-a]beta-carbolin-3-yl]-N-(2-morpholinoethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H46ClN5O4/c38-28-9-10-32-30(25-28)29-12-17-43-35(45)27(24-33(44)39-14-18-41-19-21-47-22-20-41)23-31(36(46)42-15-5-2-6-16-42)37(43,34(29)40-32)13-11-26-7-3-1-4-8-26/h1,3-4,7-10,25,27,31,40H,2,5-6,11-24H2,(H,39,44)/t27-,31-,37+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WZZDUWGPEFSALC-REOUMGPISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 659.3238327 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H46ClN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 660.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C(=O)C2CC(C(=O)N3C2(C4=C(CC3)C5=C(N4)C=CC(=C5)Cl)CCC6=CC=CC=C6)CC(=O)NCCN7CCOCC7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C(=O)[C@H]2C[C@@H](C(=O)N3[C@@]2(C4=C(CC3)C5=C(N4)C=CC(=C5)Cl)CCC6=CC=CC=C6)CC(=O)NCCN7CCOCC7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 659.3238327 47 3 3 0 0 0 0 0 1 -1