4705843 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 17 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 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 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 15 15 16 17 17 18 18 19 19 20 21 22 22 24 24 25 25 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 32 33 33 33 34 34 34 35 35 35 36 36 36 31 12 20 14 16 23 30 21 35 9 11 14 15 28 29 10 13 37 12 16 15 38 39 14 18 19 40 41 17 20 24 21 42 22 43 25 23 23 44 31 45 32 46 27 30 47 48 33 34 49 50 51 52 53 54 55 56 57 32 58 59 60 61 62 63 64 36 65 66 67 68 69 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 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 9 7 10 13 37 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 2 5.5301 7.653 5.5301 8.585 9.9207 7.926 10.426 7.3424 6.3961 8.926 6.3961 7.653 7.3424 9.426 5.5301 4.6641 8.6315 6.9852 4.6641 8.9422 7.2958 8.2744 3.7702 3.7702 8.2278 7.56 10.926 10.926 7.9172 2.8641 2.8641 7.8707 6.5815 10.5886 11.5671 7.9549 9.5086 8.8183 8.8434 9.5336 9.0456 6.3785 6.8818 3.7773 3.7773 8.7748 8.6104 7.3674 10.389 11.236 11.4629 11.4629 11.236 10.389 7.3702 7.5346 2.3284 8.46 8.0633 7.2813 6.4536 5.9748 6.7094 10.0622 10.8198 11.6949 12.1737 11.4392 -2.0964 -4.1206 -4.8758 -1.1206 1.4862 -0.0024 -3.1206 -3.9866 -2.3159 -2.6206 -3.1206 -3.6206 -1.3654 -3.9253 -3.9866 -2.1206 -2.6206 -1.1591 -0.621 -3.6206 -0.2086 0.3295 0.5357 -2.0859 -4.1553 3.181 3.9253 -4.8526 -3.1206 2.2305 -2.5998 -3.6414 4.8758 3.7191 -0.7467 -0.5405 -2.2197 -2.9086 -2.51 -4.1987 -4.5972 -1.6206 -0.7489 0.7909 -1.466 -4.7752 2.889 3.6689 3.336 -5.1626 -5.3896 -4.5426 -3.4306 -2.5837 -2.8106 2.5225 1.7426 -3.9535 4.6832 5.4652 5.0685 4.3258 3.5913 3.1124 -1.0743 -1.322 -1.1471 -0.4126 0.0662 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 10 10 13 13 16 17 17 18 19 20 21 22 24 25 31 12 20 13 12 16 18 19 17 20 24 21 22 25 23 23 31 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 831 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07B3800040000000000000000000000000100000000306080000000000058814000001E02000000000D2EE198263206830004008802A15210028208002425000888014E8EC80F663E85B71F97396AE4E6119AA987B8D8F38E20200120000840004040024000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-isopentyloxy-phenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-2-[2-(dimethylamino)ethyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-[1]benzopyrano[2,3-c]pyrrole-3,9-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-2-[2-(dimethylamino)ethyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloranyl-2-[2-(dimethylamino)ethyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-ethoxy-4-isoamoxy-phenyl)-1H-chromeno[2,3-c]pyrrole-3,9-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C28H33ClN2O5/c1-6-34-23-15-18(7-9-22(23)35-14-11-17(2)3)25-24-26(32)20-16-19(29)8-10-21(20)36-27(24)28(33)31(25)13-12-30(4)5/h7-10,15-17,25H,6,11-14H2,1-5H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IENJPTLNXVXYBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 512.2078 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C28H33ClN2O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 513.02502 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2CCN(C)C)OC4=C(C3=O)C=C(C=C4)Cl)OCCC(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2CCN(C)C)OC4=C(C3=O)C=C(C=C4)Cl)OCCC(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 68.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 512.2078 36 1 0 1 0 0 0 0 1 1