69247922 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 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 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 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 15 18 15 16 24 27 25 28 26 29 9 10 13 11 12 15 11 30 31 12 32 33 34 35 36 37 14 38 39 16 40 41 17 19 42 21 43 44 20 45 22 23 46 47 48 25 49 24 50 26 26 51 52 53 54 55 56 57 58 59 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 17 16 42 19 20 45 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 2.866 2 8.0622 9.7942 6.3301 8.0622 5.4641 3.732 4.5981 5.4641 3.732 4.5981 6.3301 6.3301 2.866 7.1962 7.1962 2 8.0622 8.0622 2 7.1962 8.9282 8.9282 7.1962 8.0622 10.6603 5.4641 8.9282 4.9966 4.1996 5.6762 6.0747 3.52 3.1215 4.1996 4.9966 6.5422 6.9407 6.1181 5.7196 6.6592 1.788 1.3894 8.5991 1.38 2 2.62 6.6592 9.4651 10.3503 11.1972 10.9703 5.1541 4.9272 5.7741 9.2382 9.4651 8.6182 -4.5 -3 -0.5 4.5 4.5 5.5 -2 -3 -1.5 -3 -2 -3.5 -1.5 -0.5 -3.5 0 1 -5 1.5 2.5 -6 3 3 4 4 4.5 4 4 6 -1.025 -1.025 -3.5826 -2.8923 -1.4174 -2.1077 -3.975 -3.975 -2.0826 -1.3923 0.0826 -0.6077 1.31 -4.4174 -5.1077 1.19 -6 -6.62 -6 2.69 2.69 3.4631 3.69 4.5369 4.5369 3.69 3.4631 5.4631 6.31 6.5369 1 8 8 8 8 8 8 17 20 20 22 23 24 25 19 22 23 25 24 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00000000000C04E19806320E830004008802A05218000208002020000888010E88C80D672A84B11A9C302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-oxidanylidene-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-keto-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H30N2O6/c1-5-29-21(25)23-12-10-22(11-13-23)9-8-17(24)7-6-16-14-18(26-2)20(28-4)19(15-16)27-3/h6-7,14-15H,5,8-13H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 INIXGKYTYJKAQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.21038668 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H30N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)CCC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)CCC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.21038668 29 0 0 0 1 0 1 0 1 -1