16745609 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 8 8 8 8 8 8 8 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 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 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 16 17 17 17 18 19 19 19 20 20 20 21 22 22 23 23 23 24 24 25 25 26 26 27 28 28 28 29 29 30 30 31 31 32 34 34 35 35 36 36 37 37 38 38 40 40 40 41 41 41 9 27 14 15 21 32 27 33 40 39 41 12 18 22 14 15 19 11 13 16 14 18 16 17 15 21 42 20 43 44 45 46 47 48 23 49 50 24 25 26 28 51 52 29 53 30 54 31 55 34 56 57 58 32 59 33 60 33 61 62 35 36 37 63 38 64 39 65 39 66 67 68 69 70 71 72 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 1 14 15 19 3 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 6 7.366 5.634 6.557 4.5 13.4884 3 10.0321 6.5 8.232 8.232 10.0321 7.366 7.366 6.5 9.126 10.8962 9.126 5.5 10.8923 7.366 10.8962 11.7564 8.175 10.8923 11.7641 5 11.7525 7.866 11.7564 12.6282 6.866 12.6243 4.5 5 3.5 4.5 3 3.5 14.3564 2 9.1188 11.1104 11.5063 9.1188 5.5 4.88 5.5 10.678 10.2821 11.9707 12.3665 8.7647 10.3542 11.7665 12.3725 11.7501 11.1325 8.2304 11.754 13.1663 6.5016 5.62 3.19 4.81 2.38 14.6643 14.8945 14.0484 2 1.38 2 -0.7204 -1.3544 1.6456 3.2334 0.1456 -1.8885 -4.1845 0.1248 0.1456 1.1456 0.1456 1.1665 1.6456 -0.3544 1.1456 1.6803 1.6698 -0.389 0.1456 2.6698 2.6456 -0.3785 3.1731 3.2334 -1.3785 0.1182 -0.7204 4.1731 4.1845 -1.8818 -0.3852 4.1845 -1.3852 -1.5864 -2.4524 -1.5864 -3.3185 -2.4524 -3.3185 -1.3918 -4.1845 2.3003 1.088 1.7798 -1.009 0.7656 0.1456 -0.4744 3.2516 2.5598 2.5913 3.2831 3.0418 -1.6864 0.7381 4.1755 4.7931 4.1707 4.6861 -2.5018 -0.0773 4.6861 -2.4524 -1.0495 -3.8554 -2.4524 -1.93 -1.0839 -0.8537 -3.5645 -4.1845 -4.8045 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 9 21 22 22 24 25 26 29 30 31 34 34 35 36 37 38 21 32 19 24 25 26 29 30 31 32 33 33 35 36 37 38 39 39 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 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07E380000000000000000000000000000012000000030608100000000000081D000001E00000000000C4CE1980632CE830004408802ACD6C8028208002522000888014E6CC80C2636CCB59F863928E4E011C8E9C7FAEEECEE20400000000000004080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-butyl-5-(2-furyl)-2-(4-methoxyphenyl)-7-methyl-6,8-dioxo-7-isoquinolyl] 4-methoxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxybenzoic acid [3-butyl-5-(2-furanyl)-2-(4-methoxyphenyl)-7-methyl-6,8-dioxo-7-isoquinolinyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-butyl-5-(furan-2-yl)-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] 4-methoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-butyl-5-(furan-2-yl)-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] 4-methoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-butyl-5-(furan-2-yl)-2-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isoquinolin-7-yl] 4-methoxybenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxybenzoic acid [3-butyl-5-(2-furyl)-6,8-diketo-2-(4-methoxyphenyl)-7-methyl-7-isoquinolyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H31NO7/c1-5-6-8-23-19-26-27(20-34(23)22-12-16-25(39-4)17-13-22)30(35)33(2,31(36)29(26)28-9-7-18-40-28)41-32(37)21-10-14-24(38-3)15-11-21/h7,9-20H,5-6,8H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XHFCUFGTYIKBGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.21005233 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H31NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=CC2=C(C(=O)C(C(=O)C2=CN1C3=CC=C(C=C3)OC)(C)OC(=O)C4=CC=C(C=C4)OC)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=CC2=C(C(=O)C(C(=O)C2=CN1C3=CC=C(C=C3)OC)(C)OC(=O)C4=CC=C(C=C4)OC)C5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.21005233 41 1 0 1 0 0 0 0 1 -1