51358994 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 16 16 8 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 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 2 2 2 2 3 3 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 34 35 35 36 37 37 37 38 38 39 39 40 40 40 41 42 42 43 43 44 45 45 45 46 46 46 47 47 47 4 5 8 20 6 7 9 21 17 26 10 14 13 15 11 12 48 13 49 50 15 17 18 51 16 19 52 53 54 17 55 56 22 23 24 25 29 30 32 33 27 57 28 58 34 59 35 60 37 61 62 31 63 31 64 38 65 39 66 40 42 67 43 68 36 69 36 70 71 72 73 74 41 75 41 76 45 77 78 46 44 79 44 80 47 81 82 83 84 85 86 87 88 89 2 2 1 1 2 2 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 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 10 8 11 12 48 1 1 13 9 11 18 51 1 1 14 8 16 19 52 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 5.4641 8.9942 5.4641 6.4641 4.4641 8.4909 9.4976 5.4641 8.1301 6.3301 7.2241 6.3301 8.1301 4.5981 7.2241 4.5981 5.4641 8.9942 3.732 5.4641 9.8583 8.9904 9.8622 3.732 2.866 4.5981 9.8545 10.7263 6.3301 4.5981 10.7224 10.7263 9.8545 2.866 2 2 4.5981 6.3301 4.5981 11.5865 5.4641 11.5904 10.7186 11.5865 11.5826 5.4641 12.4506 6.3236 6.8195 7.6177 8.6677 4.5981 7.6177 6.8195 4.386 3.9875 8.4522 9.8646 4.269 2.866 3.9875 4.386 9.8521 11.2644 6.8671 4.0611 10.7287 9.3163 2.866 1.4631 1.4631 5.2181 4.5981 3.9781 6.8671 4.0611 12.1967 11.8008 12.1285 10.7162 10.9627 11.5803 12.2026 4.8441 5.4641 6.0841 12.7627 12.9863 12.1385 -0.75 2.2742 3.25 -0.75 -0.75 3.1382 1.4101 0.25 1.7708 0.75 0.2153 1.75 0.7292 0.75 2.2847 1.75 2.25 0.2258 0.25 -1.75 2.7775 -0.7741 0.7225 -0.75 0.75 3.75 -1.2775 0.2192 -2.25 -2.25 -0.7808 2.2808 3.7775 -1.25 0.25 -0.75 4.75 -3.25 -3.25 -1.2841 -3.75 2.7842 4.2808 3.7842 -2.2842 -4.75 4.2875 -0.1 -0.2544 -0.2637 1.0381 0.13 2.7637 2.7544 2.3326 1.6423 -1.0821 1.3425 -1.06 1.37 3.8577 3.1674 -1.8975 0.5271 -1.94 -1.94 1.6608 4.0854 -1.87 0.56 -1.06 4.75 5.37 4.75 -3.56 -3.56 -1.3942 -0.7024 2.4762 4.9008 -2.2818 -2.9041 -2.2865 -4.75 -5.37 -4.75 3.7518 4.5996 4.8232 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 13 14 18 18 19 19 20 20 21 21 22 23 24 25 27 28 29 30 32 33 34 35 38 39 42 43 48 18 19 22 23 24 25 29 30 32 33 27 28 34 35 31 31 38 39 42 43 36 36 41 41 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38006000000000000000000000000000000000003C60C1820000000000815400001E04004000000C2CE1D806320182000402800220420070C2081020200008881808048808202280D11186200866800088880790C0E00E5000000000000000A000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-2-phenyl-1,6-bis(p-tolylsulfonyl)-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,7<I>S</I>,8<I>a</I><I>S</I>)-4-ethoxy-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8<I>a</I>-hexahydro-1,6-naphthyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,7S,8aS)-4-ethoxy-7-(4-ethylphenyl)-2-phenyl-1,6-ditosyl-2,3,5,7,8,8a-hexahydro-1,6-naphthyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C38H42N2O5S2/c1-5-29-16-18-31(19-17-29)35-24-37-34(26-39(35)46(41,42)32-20-12-27(3)13-21-32)38(45-6-2)25-36(30-10-8-7-9-11-30)40(37)47(43,44)33-22-14-28(4)15-23-33/h7-23,35-37H,5-6,24-26H2,1-4H3/t35-,36-,37-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QZFAGFDXGYDOFE-FSEITFBQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 670.25351479 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C38H42N2O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 670.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)C2CC3C(=C(CC(N3S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5)OCC)CN2S(=O)(=O)C6=CC=C(C=C6)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)[C@@H]2C[C@H]3C(=C(C[C@H](N3S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5)OCC)CN2S(=O)(=O)C6=CC=C(C=C6)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 670.25351479 47 3 3 0 0 0 0 0 1 -1