66989342 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 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 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 14 14 15 17 17 17 18 18 18 20 20 21 21 21 22 22 22 23 23 23 24 24 25 26 27 28 28 29 29 30 30 31 31 31 32 32 32 33 34 34 35 36 37 37 38 38 38 39 39 40 40 41 42 42 42 16 19 31 19 26 32 25 33 38 13 15 24 36 39 11 17 18 19 11 12 13 43 44 15 16 25 16 21 22 23 20 45 46 47 48 49 50 26 51 52 53 54 55 56 57 58 59 60 27 61 28 27 62 29 30 33 63 34 64 65 66 67 36 68 69 35 35 70 71 37 40 72 73 74 75 41 42 41 76 77 78 79 80 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 10.2976 13.1901 12.3241 5.4641 8.6512 11.8974 8.0622 3.732 11.458 9.592 10.592 9.0084 9.0084 8.6512 8.0622 9.3191 11.958 10.958 12.3241 7.1962 7.9834 9.3955 7.9069 7.1962 9.3191 6.3301 6.3301 10.2976 10.6082 10.9654 14.0561 4.5981 11.5867 11.9439 12.2546 3.732 2.866 12.8759 2.866 2 2 2.866 10.38 10.4315 11.4211 12.268 12.495 11.495 10.648 10.4211 7.1962 8.4448 7.5693 7.5219 9.8096 9.857 8.9814 7.4928 7.4454 8.321 7.1962 5.7932 10.1942 10.7728 14.3661 14.593 13.7461 4.1996 4.9966 12.358 12.8613 2.866 12.748 13.4826 13.0038 1.4631 1.4631 3.486 2.866 2.246 2.349 0.8875 2.3875 1.3875 -2.1121 -3.6813 -0.1125 2.3875 0.8875 0.3875 0.3875 1.1922 -0.4173 2.887 0.8875 2.1427 0.0214 1.7535 1.3875 1.3875 3.6313 3.5549 2.2192 -0.6125 -1.3678 0.8875 -0.1125 -1.574 -2.5245 -0.8297 1.3875 0.8875 -2.7307 -1.0359 -1.9864 1.3875 0.8875 -3.8875 2.8875 1.3875 2.3875 3.8875 -0.1951 0.9863 -0.2886 -0.5155 0.3314 2.0635 2.2904 1.4435 2.0075 4.0454 4.0928 3.2173 3.0934 3.9689 4.0163 2.6806 1.8051 1.7577 -1.2325 -0.4225 -2.986 -0.2404 0.8505 1.6975 1.9244 0.4125 0.4125 -0.5744 -2.1143 0.2675 -4.4942 -4.0153 -3.2808 1.0775 2.6975 3.8875 4.5075 3.8875 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 10 10 12 15 20 24 26 28 28 29 30 33 34 36 37 39 40 13 15 24 36 39 12 13 15 20 26 27 27 29 30 33 34 35 35 37 40 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 960 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001600000003C588000000000005801FC00001E00000000000E0CE19E063ECEB30C1C00A803B4F74C0482882037222008D821BE6CD80E26FAC4B5BB8739A8E6C019D8E9C79EDFF3FF80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[1-(2,2-dimethylpropanoyl)-3-(3-methoxybenzoyl)-7-[(6-methyl-2-pyridyl)methoxy]indolizin-2-yl]-2,2-dimethyl-propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(2,2-dimethyl-1-oxopropyl)-3-[(3-methoxyphenyl)-oxomethyl]-7-[(6-methyl-2-pyridinyl)methoxy]-2-indolizinyl]-2,2-dimethylpropanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[1-(2,2-dimethylpropanoyl)-3-(3-methoxybenzoyl)-7-[(6-methylpyridin-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[1-(2,2-dimethylpropanoyl)-3-(3-methoxybenzoyl)-7-[(6-methylpyridin-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[1-(2,2-dimethylpropanoyl)-3-(3-methoxyphenyl)carbonyl-7-[(6-methylpyridin-2-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-m-anisoyl-7-[(6-methyl-2-pyridyl)methoxy]-1-pivaloyl-indolizin-2-yl]-2,2-dimethyl-propionic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H38N2O6/c1-21-11-9-13-23(35-21)20-42-25-15-16-36-27(18-25)28(31(38)33(2,3)4)26(19-34(5,6)32(39)41-8)29(36)30(37)22-12-10-14-24(17-22)40-7/h9-18H,19-20H2,1-8H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ULUHUJOKNXZBIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.27298694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H38N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CC=C1)COC2=CC3=C(C(=C(N3C=C2)C(=O)C4=CC(=CC=C4)OC)CC(C)(C)C(=O)OC)C(=O)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CC=C1)COC2=CC3=C(C(=C(N3C=C2)C(=O)C4=CC(=CC=C4)OC)CC(C)(C)C(=O)OC)C(=O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.27298694 42 0 0 0 0 0 0 0 1 -1