51359299 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 17 16 16 8 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 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 3 3 4 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 35 37 38 38 39 39 40 41 41 42 42 43 44 44 44 45 45 45 34 5 6 10 22 7 8 11 23 18 36 45 12 17 15 16 13 14 46 16 18 47 15 48 49 20 50 51 52 19 21 53 19 54 55 24 25 26 27 28 29 32 33 30 56 31 57 34 58 35 59 38 60 39 61 36 62 36 63 41 64 42 65 37 37 66 67 40 68 40 69 44 43 70 43 71 72 73 74 75 76 77 78 1 2 2 1 1 2 2 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 2 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 12 10 14 13 46 2 1 13 12 16 18 47 1 1 15 11 14 20 50 1 1 17 10 19 21 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 2 6.3301 9.8602 6.3301 7.3301 5.3301 9.3569 10.3636 12.4525 6.3301 8.9962 7.1962 7.1962 8.0901 8.9962 8.0901 5.4641 6.3301 5.4641 9.8602 4.5981 6.3301 10.7243 9.8564 10.7282 3.732 4.5981 7.1962 5.4641 10.7205 11.5923 11.5923 10.7205 2.866 3.732 11.5884 2.866 7.1962 5.4641 6.3301 12.4564 11.5846 12.4525 6.3301 12.4487 7.1896 7.1896 7.6855 8.4837 8.9926 8.4837 7.6855 5.4641 5.252 4.8535 9.3183 10.7306 3.732 5.135 7.7331 4.9272 10.7181 12.1304 11.5947 10.1824 3.732 2.3291 7.7331 4.9272 12.9945 11.5822 12.9883 5.7101 6.3301 6.9501 11.8287 12.4463 13.0687 0.9846 -0.5154 2.5087 3.4846 -0.5154 -0.5154 3.3728 1.6446 -1.0496 0.4846 2.0054 0.9846 1.9846 0.4499 0.9638 2.5193 0.9846 2.4846 1.9846 0.4604 0.4846 -1.5154 3.0121 -0.5395 0.9571 0.9846 -0.5154 -2.0154 -2.0154 -1.0429 0.4538 2.5154 4.0121 0.4846 -1.0154 -0.5462 -0.5154 -3.0154 -3.0154 -3.5154 3.0188 4.5154 4.0188 -4.5154 -2.0496 0.1346 2.8346 -0.0199 -0.0291 0.3438 2.9983 2.989 0.3646 2.5672 1.8769 -0.8475 1.5771 1.6046 -0.8254 -1.7054 -1.7054 -1.6629 0.7617 1.8954 4.32 -1.6354 -0.8254 -3.3254 -3.3254 2.7108 5.1354 4.3308 -4.5154 -5.1354 -4.5154 -2.0472 -2.6696 -2.0519 5 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 12 13 15 17 20 20 21 21 22 22 23 23 24 25 26 27 28 29 30 31 32 33 34 35 38 39 41 42 46 47 20 21 24 25 26 27 28 29 32 33 30 31 34 35 38 39 36 36 41 42 37 37 40 40 43 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38006400000000000000000000000000000000003C78C1820000000000B15400001E06004000000D2EC1D8263207820004028802A0520070C208102025000888190E0E880C263A85F31B84302864C01188A80798D9E39E30000020000000006000004000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aR,7S,8aS)-6-(benzenesulfonyl)-2-(3-chlorophenyl)-7-(4-methoxyphenyl)-1-(p-tolylsulfonyl)-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aR,7S,8aS)-6-(benzenesulfonyl)-2-(3-chlorophenyl)-7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,4<I>a</I><I>R</I>,7<I>S</I>,8<I>a</I><I>S</I>)-6-(benzenesulfonyl)-2-(3-chlorophenyl)-7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,4<I>a</I>,5,7,8,8<I>a</I>-hexahydro-2<I>H</I>-1,6-naphthyridin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aR,7S,8aS)-6-(benzenesulfonyl)-2-(3-chlorophenyl)-7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aR,7S,8aS)-2-(3-chlorophenyl)-7-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-6-(phenylsulfonyl)-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aR,7S,8aS)-6-besyl-2-(3-chlorophenyl)-7-(4-methoxyphenyl)-1-tosyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H33ClN2O6S2/c1-23-11-17-29(18-12-23)45(41,42)37-32(25-7-6-8-26(35)19-25)21-34(38)30-22-36(44(39,40)28-9-4-3-5-10-28)31(20-33(30)37)24-13-15-27(43-2)16-14-24/h3-19,30-33H,20-22H2,1-2H3/t30-,31+,32+,33+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PTFUANNVOBDOTK-GJBCSVNNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 664.1468568 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H33ClN2O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 665.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2C3CC(N(CC3C(=O)CC2C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5)C6=CC=C(C=C6)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]3C[C@H](N(C[C@H]3C(=O)C[C@H]2C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5)C6=CC=C(C=C6)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 664.1468568 45 4 4 0 0 0 0 0 1 -1