3034396 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 8 8 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 21 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 21 27 22 28 23 29 22 7 11 13 12 19 43 10 12 30 9 11 16 31 10 17 32 33 34 35 36 14 15 37 38 15 18 39 40 20 41 42 22 23 19 21 24 44 45 46 25 47 26 48 26 49 50 51 52 53 54 55 56 57 58 59 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 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 10 12 30 1 1 8 9 11 16 31 1 1 9 8 17 10 32 2 1 17 9 22 23 3 47 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 3.6526 9.208 6.276 9.5747 6.9654 4.5124 6.2962 8.317 7.62 6.6028 7.9875 5.3181 6.6564 5.0091 5.6782 9.2959 7.9253 4.015 3.7086 9.9622 3.3334 8.9027 7.2533 2.6994 2.3191 2 2.9914 10.1854 5.604 5.7226 8.7292 8.2262 5.9878 6.5748 8.6005 8.0011 7.2703 6.678 5.9105 5.1524 9.0659 9.823 4.5113 10.4245 10.3752 9.4998 7.4426 2.5152 1.9056 1.3942 3.4566 2.5815 2.5263 10.0541 10.7913 10.3166 5.1449 5.1874 6.0632 2.8405 -3.3791 -2.7441 -1.6863 0.7001 -0.4174 -0.043 -0.4889 -1.263 -1.0385 0.4993 0.1649 1.6512 1.1159 1.8591 -0.693 -2.2152 1.1133 0.1676 0.0527 1.8928 -2.4269 -2.9558 -0.0641 1.6845 0.6994 3.5908 -3.5908 -3.4846 -0.6703 -0.0257 -1.393 -1.1169 -1.6579 0.5919 1.1191 1.7374 2.2708 2.4339 2.1876 -1.2688 -1.0195 -1.0374 -0.3604 0.515 0.4658 -3.5462 -0.6561 2.1465 0.5677 4.0007 4.056 3.1809 -4.1968 -3.722 -2.9848 -3.068 -3.9438 -3.9013 8 8 6 5 5 8 8 8 8 8 8 8 8 6 6 7 8 9 12 14 18 18 19 21 24 25 12 19 30 16 17 14 18 19 21 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 624 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C5880000000000058B1F000001E00100000000D2CE19E0632CEF3C99400A80324F24C008288202122200899213E6CD80C66F2C4B19B94302866D019C8E887B8D9E39E80000002000A00000000000400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-2-propenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (<I>E</I>)-2-[(2<I>S</I>,3<I>S</I>,12<I>b</I><I>S</I>)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12<I>b</I>-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydropyrido[2,1-a]beta-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LELBFTMXCIIKKX-QVRQZEMUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.22055744 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H30N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.22055744 29 3 3 0 1 1 0 0 1 -1