67217343 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 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 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 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 17 17 17 17 18 18 18 19 19 19 20 22 22 23 24 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 31 31 32 32 32 33 33 34 34 35 35 37 37 38 38 39 39 40 40 41 42 42 42 16 29 16 25 32 21 23 36 42 12 14 22 9 11 13 16 10 43 44 12 15 18 45 46 23 47 48 49 15 20 50 21 25 26 27 51 52 53 20 21 24 54 24 55 28 56 57 58 59 60 61 62 63 64 30 31 65 66 67 33 68 34 69 35 70 71 36 72 36 73 37 38 39 74 40 75 41 76 41 77 78 79 80 81 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 11 13 16 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 73 74 75 76 77 78 79 80 81 15.1901 13.6901 5.4641 8.0622 11.2493 15.8312 10.6603 13.6901 13.1901 12.1901 14.5561 11.6065 12.8241 10.6603 11.6065 14.1901 7.1962 15.4221 8.9282 9.7942 8.0622 9.7942 11.9171 8.9282 6.3301 6.6962 7.6962 12.8956 15.6901 13.2063 13.5635 4.5981 14.1848 14.542 3.732 14.8527 2.866 3.732 2 2.866 2 16.1418 13.0824 13.7727 14.1576 14.9546 13.1341 12.2871 12.5141 11.7991 15.7321 15.9591 15.1121 9.7942 9.7942 8.3913 5.9316 6.7287 7.2331 6.3862 6.1592 7.1592 8.0062 8.2331 16.227 16.0001 15.1531 12.7922 13.3709 4.1996 4.9966 14.3774 14.9561 2.866 4.269 1.4631 2.866 1.4631 15.5525 16.3344 16.7311 2.1983 3.0644 0.9663 2.4663 -2.0333 -2.1138 -0.0337 1.3323 0.4663 0.4663 0.8323 -0.3384 1.8323 0.9663 1.271 2.1983 0.9663 1.3323 0.9663 1.4663 1.4663 -0.5337 -1.289 -0.0337 0.4663 1.8323 0.1003 -1.4952 3.0644 -2.4457 -0.7509 0.4663 -2.6519 -0.9571 0.9663 -1.9076 0.4663 1.9663 0.9663 2.4663 1.9663 -3.0644 -0.1443 0.2542 0.3574 0.3574 2.3692 2.1423 1.2954 1.8603 0.7954 1.6423 1.8692 2.0863 -1.1537 -0.3437 -0.0087 -0.0087 2.1423 2.3692 1.5223 -0.2097 -0.4367 0.4103 2.7544 3.6013 3.3744 -2.9072 -0.1616 -0.0087 -0.0087 -3.2412 -0.4956 -0.1537 2.2763 0.6563 3.0863 2.2763 -3.257 -3.6537 -2.8718 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 10 10 14 14 19 19 22 28 28 30 31 33 34 35 35 37 38 39 40 12 14 22 13 12 15 15 20 20 24 24 30 31 33 34 36 36 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003C608000000000005801F400001E00000000000E0CE19E063ECEB30C1C00A803B4F74C0082882037222008D821BE6CD80C26F6C4B5BB86312864E011C8E9879CDDE3DF20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-(3-benzyloxy-2,2-dimethyl-propanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]-2-methyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[7-(2,2-dimethyl-1-oxo-3-phenylmethoxypropyl)-3-[(4-methoxyphenyl)-oxomethyl]-2-indolizinyl]methyl]-2-methylbutanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]-2-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]-2-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-(2,2-dimethyl-3-phenylmethoxy-propanoyl)-3-(4-methoxyphenyl)carbonyl-indolizin-2-yl]methyl]-2-methyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[7-(3-benzoxy-2,2-dimethyl-propanoyl)-3-p-anisoyl-indolizin-2-yl]methyl]-2-methyl-butyric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H39NO6/c1-7-35(4,33(39)41-6)21-27-20-28-19-26(32(38)34(2,3)23-42-22-24-11-9-8-10-12-24)17-18-36(28)30(27)31(37)25-13-15-29(40-5)16-14-25/h8-20H,7,21-23H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZSBNKZOTSRGAGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.27773796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H39NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(CC1=C(N2C=CC(=CC2=C1)C(=O)C(C)(C)COCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(CC1=C(N2C=CC(=CC2=C1)C(=O)C(C)(C)COCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.27773796 42 1 0 1 0 0 0 0 1 -1