28693 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 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 20 20 21 22 22 22 24 24 24 25 25 26 26 27 27 28 28 29 29 30 23 24 23 7 11 17 16 19 22 15 23 49 7 8 12 31 10 32 9 33 34 11 15 35 14 36 37 38 39 13 18 14 16 19 40 41 20 42 43 44 21 45 46 21 47 48 50 51 52 25 53 54 26 27 28 55 29 56 30 57 30 58 59 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 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 7 12 8 31 2 1 7 3 6 10 32 1 1 9 8 15 11 35 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 3.7436 2.8834 7.2873 8.2753 4.6154 6.4052 7.2713 5.4952 5.4872 8.1373 6.3893 6.4052 7.2713 8.1373 4.6193 7.2873 8.1591 5.4952 8.7552 6.3893 5.4872 8.7366 3.7475 2.8757 2.8718 3.7359 2.0038 3.732 2 2.8641 5.6724 8.0106 4.8836 5.2907 5.486 8.7479 8.3493 6.7902 5.992 4.0083 4.4094 8.4628 8.6996 7.8553 4.9619 9.373 6.3917 4.9491 5.1511 8.1865 9.0226 9.2867 2.2647 2.6658 4.274 1.4681 4.2678 1.4619 2.8617 2.2905 0.7872 -0.7097 -4.8999 0.7939 -2.2512 -1.7512 -1.7444 -0.7028 -2.2512 -0.182 -3.2512 -3.7512 -3.2512 -0.2061 -4.7928 -0.2198 -3.7581 -4.0296 -5.3205 -4.7997 -5.7871 1.2905 2.7872 3.7872 4.2905 4.2838 5.2905 5.2838 5.7871 -2.6819 -1.3319 -1.643 -2.3297 -0.0828 -2.3589 -1.6686 0.2909 0.294 -0.1008 -0.7896 -0.7603 0.084 0.3207 -3.4419 -3.9779 -5.9405 -5.1076 1.1059 -6.0731 -6.3372 -5.5012 2.8925 2.2037 3.9826 3.9718 5.6026 5.5917 6.4071 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 9 12 12 13 13 14 16 18 20 25 25 26 27 28 29 16 19 31 32 15 13 18 14 16 19 20 21 21 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 607 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C60C1000000000058F1F400001E00100000000D28E19E063EC8F3CC1400A80334675C0082802031022008D8A0386C990826E2C0F1998C300864D601C8E80790C0E00E80000040001200009000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl <I>N</I>-[[(6<I>a</I><I>R</I>,9<I>S</I>,10<I>a</I><I>R</I>)-4,7-dimethyl-6,6<I>a</I>,8,9,10,10<I>a</I>-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (phenylmethyl) N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WZHJKEUHNJHDLS-QTGUNEKASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.22597718 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H29N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.22597718 30 3 3 0 0 0 0 0 1 -1