67862139 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 17 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 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 2 2 3 3 4 5 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 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 34 34 35 35 36 36 37 37 38 39 40 40 41 41 43 44 44 44 45 45 45 82 20 32 30 44 21 33 45 42 81 42 10 12 49 16 18 24 11 14 46 15 47 48 13 50 51 20 52 53 54 55 56 23 25 17 21 19 22 19 26 57 58 59 27 34 35 30 60 29 61 31 63 28 62 36 37 29 42 64 33 33 65 38 39 40 66 41 67 38 68 39 69 70 71 43 72 43 73 74 75 76 77 78 79 80 1 1 1 1 1 2 1 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 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 10 8 11 14 46 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 82 11.9344 3.3711 1.5852 7.021 3.5422 2.1875 1.3215 2.6567 4.7856 2.9674 2.2995 3.3246 3.0139 3.9459 2.6102 5.7318 6.3154 4.7856 5.7318 3.6818 6.0425 7.3154 1.9424 3.9196 3.5887 3.9196 5.3746 3.0535 3.0535 2.253 3.8994 4.0389 3.2315 7.8154 7.8154 5.6853 4.3961 5.0174 3.7283 8.8154 8.8154 2.1875 9.3154 0.6067 4.5207 2.3607 1.917 1.7526 2.05 3.7071 3.8715 2.6314 2.467 3.818 4.5526 4.0738 5.9244 4.0643 4.2287 1.3357 3.9196 3.9196 4.0028 2.5166 4.506 7.5054 7.5054 6.292 4.2035 5.21 3.1216 9.1254 9.1254 9.9354 0.7345 0 0.4788 4.3928 5.1274 4.6486 1.6506 12.9344 8.1211 9.6994 1.2253 12.4704 0.8129 16.4319 14.9319 6.3098 13.9319 5.3593 4.615 7.0541 8.0046 5.1531 3.6644 13.6272 14.4319 14.9319 15.2366 8.7489 12.6766 14.4319 2.9202 13.4319 3.4582 15.4319 11.9323 14.9319 13.9319 1.9696 2.5077 10.4437 1.7634 15.2979 13.5659 10.9818 12.1386 10.2375 11.3943 15.2979 13.5659 15.4319 14.4319 1.4316 0.6067 5.4871 5.1029 4.3229 6.4376 6.5662 7.3461 8.4925 7.7126 4.5464 5.0252 5.7597 15.826 8.261 9.0409 3.048 12.8119 16.0519 3.9197 13.6219 2.3799 15.8349 13.0289 10.854 12.7279 9.6482 11.5221 15.8349 13.0289 14.4319 2.0382 1.5594 0.8249 0 0.4788 1.2134 16.7419 8.1211 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 15 15 16 17 18 18 22 22 23 24 25 26 27 27 28 30 31 32 32 34 35 36 37 40 41 16 18 24 14 23 25 17 19 19 26 34 35 30 29 31 28 36 37 29 33 33 38 39 40 41 38 39 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 903 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 3 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 00000371F07F38000400000000000000000000000001600000003C60C100000000005801F400001E00100800000C2CE19E063ECEB3CC1E00A803B4F74C0082882037222008D8A1BEECD80D26F2C4B5BB86792AE6D011CAF987BCDDF3DEA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[3-[[2-(3,4-dimethoxyphenyl)-1-methyl-ethyl]amino]propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]phenyl]-oxomethyl]-2-phenyl-7-indolizinecarboxylic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propoxy]phenyl]carbonyl-2-phenyl-indolizine-7-carboxylic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[3-[[2-(3,4-dimethoxyphenyl)-1-methyl-ethyl]amino]propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H36N2O6.ClH/c1-24(20-25-10-15-32(42-2)33(21-25)43-3)37-17-7-19-44-30-13-11-27(12-14-30)35(39)34-31(26-8-5-4-6-9-26)23-29-22-28(36(40)41)16-18-38(29)34;/h4-6,8-16,18,21-24,37H,7,17,19-20H2,1-3H3,(H,40,41);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HLUILNUKSSNTIN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.2340146 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H37ClN2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 629.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC(=C(C=C1)OC)OC)NCCCOC2=CC=C(C=C2)C(=O)C3=C(C=C4N3C=CC(=C4)C(=O)O)C5=CC=CC=C5.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC(=C(C=C1)OC)OC)NCCCOC2=CC=C(C=C2)C(=O)C3=C(C=C4N3C=CC(=C4)C(=O)O)C5=CC=CC=C5.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.2340146 45 1 0 1 0 0 0 0 2 -1