69247921 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 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 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 26 28 28 28 29 29 29 30 30 30 61 16 19 16 17 25 28 26 29 27 30 10 11 14 12 13 16 12 31 32 13 33 34 35 36 37 38 15 39 40 17 41 42 18 20 43 22 44 45 21 46 23 24 47 48 49 26 50 25 51 27 27 52 53 54 55 56 57 58 59 60 1 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 18 17 43 20 21 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 11.8172 1.486 0.62 6.6822 4.9501 8.4142 6.6822 4.0841 2.3521 4.0841 3.2181 3.2181 2.3521 4.9501 4.9501 1.486 5.8162 5.8162 0.62 6.6822 6.6822 0.62 7.5482 5.8162 5.8162 7.5482 6.6822 4.0841 9.2802 7.5482 4.2962 4.6947 3.6166 2.8196 2.8196 3.6166 2.14 1.7415 5.1622 5.5607 4.7381 4.3396 5.2792 0.4079 0.0094 7.2191 0 0.62 1.24 8.0851 5.2792 3.7741 3.5472 4.3941 8.9702 9.8172 9.5902 7.8582 8.0851 7.2382 12.8172 6.3285 2.12 3.62 6.12 11.12 11.12 12.12 4.62 3.62 3.62 5.12 3.12 4.62 5.12 6.12 3.12 6.62 7.62 1.62 8.12 9.12 0.62 9.62 9.62 10.62 10.62 11.12 10.62 10.62 12.62 3.0374 3.7277 5.595 5.595 2.645 2.645 5.2026 4.5123 4.5374 5.2277 6.7026 6.0123 7.93 2.2026 1.5123 7.81 0.62 0 0.62 9.31 9.31 11.1569 10.31 10.0831 10.0831 10.31 11.1569 12.0831 12.93 13.1569 6.3285 1 8 8 8 8 8 8 18 21 21 23 24 25 26 20 23 24 26 25 27 27 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 1 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 00000371E07B38000400000000000000000000000000000000003C4000000000000000010000001E00000000000C04E19806320E830004008802A05218000208002020000888010E88C80D672A84B11A9C302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H30N2O6.ClH/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;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HQRKWJPCDLZYHG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.1870644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H31ClN2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.9 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.Cl 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.Cl 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 2021.05.07 442.1870644 30 0 0 0 1 0 1 0 2 -1