1047727 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 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 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 22 23 23 24 24 26 26 26 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 16 22 17 48 21 29 21 25 30 25 9 10 11 12 13 21 12 33 34 13 35 36 14 37 38 39 40 41 42 15 17 16 20 18 19 19 23 24 22 25 26 27 43 28 44 45 46 47 28 49 50 31 51 52 32 53 54 55 56 57 58 59 60 1 1 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 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 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 4.5783 8.1226 9.8547 10.7207 3.2892 4.9355 7.2566 8.9887 7.2566 8.1226 6.3906 8.1226 8.9887 6.3906 5.5246 5.5246 7.2566 6.3906 7.2566 4.5783 9.8547 3.9947 6.3745 8.1666 4.2677 2.9947 7.2726 8.1746 10.7207 2.9785 10.7207 2 6.646 7.0446 8.5212 7.7241 5.78 6.1785 7.7241 8.5212 9.5992 9.2007 5.834 8.6999 2.9947 2.3747 2.9947 8.6596 7.2702 8.7128 11.3313 10.9328 2.9991 3.5923 10.1007 10.7207 11.3407 1.8721 1.3933 2.1279 2.7701 0.9654 -3.0346 -1.5346 0.0039 -0.5342 -0.5346 -1.5346 -1.5346 -0.0346 -0.0346 -2.0346 -0.5346 0.9654 1.4654 2.4654 1.4654 2.9654 2.4654 1.1606 -2.0346 1.9654 4.0069 2.9722 0.2101 1.9654 4.5346 4.0138 -3.5346 -0.9466 -4.5346 -1.1528 -1.427 -2.1172 0.4403 0.4403 0.073 -0.6172 -2.5096 -2.5096 -0.6423 0.048 4.3106 2.656 2.5854 1.9654 1.3454 1.2754 5.1546 4.3217 -3.6423 -2.952 -1.5663 -1.034 -4.5346 -5.1546 -4.5346 -0.5462 -1.2807 -1.7595 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 14 14 15 15 16 17 18 18 19 20 23 24 27 16 22 15 17 16 20 18 19 19 23 24 22 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 667 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001200000003C6080000000000048C1F400001E00000800000C04E19806320EC30006408802A0D218008208002420000888010C0CC80C67368EB51B9E7968E7E61188B987FFFDFECEC1000300001800008200060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-benzo[g]benzofuran-4-yl)methyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-4-benzo[g]benzofuranyl)methyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl)methyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl)methyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(3-ethoxycarbonyl-2-methyl-5-oxidanyl-benzo[g][1]benzofuran-4-yl)methyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-carbethoxy-5-hydroxy-2-methyl-benzo[g]benzofuran-4-yl)methyl]piperazine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H28N2O6/c1-4-30-23(28)19-15(3)32-22-17-9-7-6-8-16(17)21(27)18(20(19)22)14-25-10-12-26(13-11-25)24(29)31-5-2/h6-9,27H,4-5,10-14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ATHDXGIEWLVIJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.19473662 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H28N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)CN4CCN(CC4)C(=O)OCC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)CN4CCN(CC4)C(=O)OCC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.19473662 32 0 0 0 0 0 0 0 1 2