70486975 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 35 35 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 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 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 28 29 29 30 30 31 31 32 33 19 69 22 29 21 8 13 45 15 17 23 8 9 10 11 34 35 36 37 38 39 40 41 42 43 44 14 15 19 18 46 47 16 48 49 21 20 50 51 19 24 22 52 53 28 54 55 25 56 57 26 58 27 59 30 31 27 60 61 62 63 64 32 33 32 65 33 66 67 68 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 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 3.5259 5.9463 7.4399 2.858 10.0182 2.269 11.3074 10.3289 12.2859 11.1012 11.5136 3.7988 9.0397 4.7988 3.2152 5.2988 2.269 8.7291 3.2152 6.2988 3.5259 7.7506 1.403 1.403 4.5044 0.5369 0.5369 6.7988 6.4614 5.1722 4.815 6.1507 5.7935 9.7151 10.3083 12.158 12.8926 12.4138 10.4945 10.9733 11.7079 12.1203 11.6415 10.9069 10.4323 8.4259 9.0192 4.6912 5.3814 5.4065 4.7162 9.3429 8.7496 6.1912 6.8814 7.1367 7.73 1.403 1.403 0 0 7.3358 7.1088 6.2619 4.9796 4.401 6.5648 5.9862 6.9463 9.3908 11.9031 5.0554 5.136 2.7419 7.1355 1.5852 1.7914 1.379 0.6067 2.5637 7.6355 2.9481 7.6355 6.8308 8.5016 8.1355 3.8987 8.4403 8.5016 5.8803 4.1049 6.6355 8.6355 5.674 7.1355 8.1355 9.3676 5.2616 6.4184 4.7235 6.2121 4.5173 1.704 1.1717 0.7723 1.2511 1.9856 0.7345 0 0.4788 2.4358 3.1704 2.6915 3.2034 2.8608 2.3285 7.0249 7.4235 9.1121 8.7136 3.986 4.5183 7.891 8.2895 4.0175 3.4852 6.0155 9.2555 6.8255 8.4455 9.0576 9.9045 9.6776 7.0077 4.2621 6.6736 3.928 11.9031 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 12 12 17 17 23 24 25 25 26 29 29 30 31 15 17 23 15 19 19 24 26 27 30 31 27 32 33 32 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B30000018000000000000000000000001600000003C400000000000005801F000001E0050000001AE0CE19E063EC6B3CC1C00A803B477440082882037222408D8A1BE6CF80C26F2C4B5BB863928E6D011C8EB9798CDE0DE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-bromo-2-butyl-indolizin-3-yl)-[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]methanone;hydrobromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-bromo-2-butyl-3-indolizinyl)-[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]methanone;hydrobromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-bromo-2-butylindolizin-3-yl)-[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]methanone;hydrobromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-bromo-2-butylindolizin-3-yl)-[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]methanone;hydrobromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-bromanyl-2-butyl-indolizin-3-yl)-[4-[3-(2,2-dimethylpropylamino)propoxy]phenyl]methanone;hydrobromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-bromo-2-butyl-indolizin-3-yl)-[4-[3-(neopentylamino)propoxy]phenyl]methanone;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H35BrN2O2.BrH/c1-5-6-10-22-24(28)23-11-7-8-17-30(23)25(22)26(31)20-12-14-21(15-13-20)32-18-9-16-29-19-27(2,3)4;/h7-8,11-15,17,29H,5-6,9-10,16,18-19H2,1-4H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WFWMOSNXVLOCBW-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.11230 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H36Br2N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(N2C=CC=CC2=C1Br)C(=O)C3=CC=C(C=C3)OCCCNCC(C)(C)C.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(N2C=CC=CC2=C1Br)C(=O)C3=CC=C(C=C3)OCCCNCC(C)(C)C.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 578.11435 33 0 0 0 0 0 0 0 2 -1