68705888 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 17 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 22 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 30 31 31 32 32 33 34 35 35 36 36 37 37 39 40 40 41 41 42 42 43 43 44 44 44 45 46 46 46 47 47 47 48 48 48 96 19 26 44 30 46 29 38 47 38 11 12 13 19 21 27 20 25 35 14 49 50 15 51 52 16 53 54 17 55 56 18 57 58 19 59 60 22 61 62 23 63 64 24 29 30 31 65 66 67 68 69 70 26 32 26 36 38 71 72 29 33 34 33 34 73 40 41 74 75 37 76 39 77 39 78 79 42 80 43 81 45 82 45 83 84 85 86 87 88 89 90 48 91 92 93 94 95 1 2 1 1 1 1 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 6.3056 5.7577 9.7182 9.0039 10.6967 7.0004 5.7112 3.7542 7.0469 8.4614 2.7757 4.0648 4.422 2.1078 3.397 5.4005 1.1293 3.7076 6.0684 9.4076 7.7147 0.4615 3.0398 9.9912 8.4614 9.4076 7.3575 9.0504 9.7182 8.6932 7.404 10.9912 9.3611 8.0719 7.5953 7.5953 6.7293 6.6897 6.7293 11.4912 11.4912 12.4912 12.4912 9.0504 12.9912 9.9824 6.3325 6.6432 3.0069 2.2493 4.4474 4.6118 4.6533 3.8956 1.8766 2.6342 3.0144 2.8501 5.1692 5.9269 1.3606 0.603 4.0902 4.2546 0 0.0474 0.9229 2.5783 2.6257 3.5013 7.7401 7.9044 6.7974 9.9677 7.8793 7.5953 7.5953 6.1924 6.1924 11.1812 11.1812 12.8012 12.8012 9.5119 8.6363 8.5889 13.6112 9.8545 10.5891 10.1102 5.95 5.7856 6.0538 6.8358 7.2325 7.3056 0 8.585 13.916 7.0159 10.1993 4.783 5.9397 6.3521 7.4283 11.6608 6.5584 5.4016 7.0964 5.814 4.6573 6.8902 6.0203 3.7068 7.6345 11.356 8.1726 5.276 2.9625 12.1608 12.6608 12.9655 6.4778 9.6612 10.4055 7.9664 9.1231 12.1608 8.7107 9.8674 11.1608 13.1608 11.6608 5.7335 12.6608 11.2947 13.0268 11.2947 13.0268 14.6603 12.1608 6.8096 4.0387 3.0881 7.1336 6.886 4.9137 5.6936 7.6717 7.4241 5.2388 5.4864 5.1452 4.3653 6.315 6.5626 6.5955 6.3479 3.2189 3.9988 5.69 4.8145 4.8619 3.3766 2.501 2.5484 5.9899 6.7698 9.251 8.5828 10.4567 10.5408 13.7808 11.3508 12.9708 10.7578 13.5637 10.7578 13.5637 15.0744 15.1218 14.2463 12.1608 6.203 6.6818 7.4163 4.5266 3.7466 2.8955 2.4988 3.2808 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 20 21 21 24 25 25 28 28 30 31 32 32 35 36 37 40 41 42 43 20 25 35 24 30 31 26 26 36 33 34 33 34 40 41 37 39 39 42 43 45 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 965 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38000400000000000000000000000001600000003C608000000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B5F75C0482882037622008D821BF6CD80E26FAC4F5BB87312866C619D8E9879AD9F39E88000100000010001000020000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[N-[3-(dibutylamino)propanoyl]-2-methoxy-4-(1-methoxy-2-phenyl-indolizine-3-carbonyl)anilino]acetate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-[3-(dibutylamino)-1-oxopropyl]-2-methoxy-4-[(1-methoxy-2-phenyl-3-indolizinyl)-oxomethyl]anilino]acetic acid ethyl ester;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[<I>N</I>-[3-(dibutylamino)propanoyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[N-[3-(dibutylamino)propanoyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[3-(dibutylamino)propanoyl-[2-methoxy-4-(1-methoxy-2-phenyl-indolizin-3-yl)carbonyl-phenyl]amino]ethanoate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-[3-(dibutylamino)propanoyl]-2-methoxy-4-(1-methoxy-2-phenyl-indolizine-3-carbonyl)anilino]acetic acid ethyl ester;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C38H47N3O6.ClH/c1-6-9-22-39(23-10-7-2)25-21-33(42)41(27-34(43)47-8-3)30-20-19-29(26-32(30)45-4)37(44)36-35(28-16-12-11-13-17-28)38(46-5)31-18-14-15-24-40(31)36;/h11-20,24,26H,6-10,21-23,25,27H2,1-5H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YKSYGJSQFYKXKW-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 677.3231640 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C38H48ClN3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 678.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)CCC(=O)N(CC(=O)OCC)C1=C(C=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)OC)C4=CC=CC=C4)OC.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)CCC(=O)N(CC(=O)OCC)C1=C(C=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)OC)C4=CC=CC=C4)OC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 677.3231640 48 0 0 0 0 0 0 0 2 -1