67762007 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 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 26 27 27 27 28 28 28 29 29 30 30 31 32 32 33 33 34 34 35 35 37 38 39 39 39 29 33 22 36 39 36 6 8 19 7 10 11 40 41 9 20 10 22 42 21 43 44 13 27 28 45 16 46 47 15 17 48 49 18 50 51 23 24 25 26 29 52 53 30 54 31 55 36 56 57 32 25 58 26 59 60 61 62 63 64 65 66 67 68 69 31 70 71 34 35 37 38 37 72 38 73 74 75 76 77 78 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 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 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 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 8.903 4.3211 7.5673 7.9244 3.732 4.6783 4.9889 3.732 4.6783 5.2619 5.9674 13.7024 12.7239 11.4813 10.5028 12.4133 11.792 10.1921 2.866 2.866 6.2781 4.9889 13.0811 11.4348 12.7705 11.1241 14.0131 14.3703 9.2136 2 2 5.9674 7.9244 6.2781 6.6353 7.2566 7.2566 7.6138 8.5458 4.3751 4.9684 5.8819 6.5812 5.988 13.5098 12.7034 12.1101 11.5019 12.0951 10.4822 9.889 10.2127 10.8059 2.866 2.866 5.6643 6.2575 13.6878 11.0207 13.1845 10.5174 14.6024 14.2057 13.4238 13.9088 14.7844 14.8318 9.193 8.5998 1.4631 1.4631 5.864 6.4427 7.4492 8.0279 8.4179 9.1524 8.6736 -0.2086 -0.2892 -6.8575 -5.1626 -3.2887 -3.5935 -4.544 -2.2887 -1.984 -2.7887 -4.7502 6.1132 5.907 2.1049 1.8986 4.9564 3.0554 0.9481 -3.7887 -1.7887 -5.7007 -1.0335 4.2121 4.7502 3.2616 3.7997 7.0637 5.3689 0.7419 -3.2887 -2.2887 -0.8273 -0.4148 0.1233 -1.5716 -5.907 0.3295 -1.3654 -7.0637 -4.6313 -5.1636 -2.7887 -4.6629 -4.1306 5.5238 6.5266 5.9943 1.4852 2.0175 2.5183 1.986 0.3285 0.8608 -4.4087 -1.1687 -5.7881 -6.3204 4.34 5.2117 2.8001 3.6718 6.8711 7.653 7.2563 4.9548 4.9074 5.7829 1.3616 0.8293 -3.5987 -1.9787 0.5847 -2.1609 0.9188 -1.8268 -7.6704 -7.1915 -6.457 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 8 8 9 16 16 17 17 19 20 23 24 30 32 32 33 33 34 35 6 8 19 10 9 20 10 23 24 25 26 30 31 25 26 31 34 35 37 38 37 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 738 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003C608000000000005801F400001E00000000000D0CE19E063ECEB30C1C00A803B4F74C0082882035222008D8213E6CD80C26FAC4B59B8639A8E4C011C8E9C79CDDF3DE6000000000000000C000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[1-[4-[4-(4-isobutylphenyl)butoxy]benzoyl]indolizin-3-yl]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[[4-[4-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-oxomethyl]-3-indolizinyl]butanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[1-[4-[4-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[1-[4-[4-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[1-[4-[4-[4-(2-methylpropyl)phenyl]butoxy]phenyl]carbonylindolizin-3-yl]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[4-[4-(4-isobutylphenyl)butoxy]benzoyl]indolizin-3-yl]butyric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H39NO4/c1-25(2)23-27-15-13-26(14-16-27)9-5-7-22-39-30-19-17-28(18-20-30)34(37)31-24-29(10-8-12-33(36)38-3)35-21-6-4-11-32(31)35/h4,6,11,13-21,24-25H,5,7-10,12,22-23H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JIVJQHWZHLVMTR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.28790873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H39NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)C3=C4C=CC=CN4C(=C3)CCCC(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)C3=C4C=CC=CN4C(=C3)CCCC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.28790873 39 0 0 0 0 0 0 0 1 -1