53431571 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 8 8 8 8 8 8 8 8 8 7 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 1 6 -1 7 -1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 18 19 27 30 28 31 29 32 35 36 35 36 13 14 17 15 16 18 19 22 23 15 37 38 16 39 40 41 42 43 44 19 45 46 20 21 47 24 48 49 50 51 52 53 54 25 26 28 55 27 56 29 29 57 58 59 60 61 62 63 64 65 34 35 66 36 67 2 2 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 20 18 47 21 24 48 3 1 33 35 66 34 36 67 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 12.9292 9.4651 11.1972 14.6613 12.9292 4.3301 0 3.4641 0.866 9.4651 11.1972 7.7331 9.4651 10.3312 10.3312 11.1972 8.5991 12.0632 8.5991 12.0632 12.9292 7.7331 6.8671 12.9292 13.7953 12.0632 12.0632 13.7953 12.9292 10.3312 15.5273 13.7953 2.5981 1.732 3.4641 0.866 9.2531 8.8546 9.9326 10.7297 10.7297 9.9326 11.4092 11.8078 8.3871 7.9885 11.5263 13.4662 7.1131 7.7331 8.3531 7.1771 6.3301 6.5571 14.3322 11.5263 10.0212 9.7942 10.6412 15.2173 16.0643 15.8373 14.1053 14.3322 13.4853 2.5981 1.732 4.62 1.62 9.62 9.62 10.62 5.5785 6.0785 7.0785 4.5785 3.62 4.62 1.62 4.62 3.12 5.12 3.62 3.12 5.12 2.12 6.12 6.62 0.62 2.12 7.62 8.12 8.12 9.12 9.12 9.62 9.12 9.12 11.12 5.5785 6.0785 6.0785 5.5785 5.2026 4.5123 2.645 2.645 5.595 5.595 3.0374 3.7277 3.7026 3.0123 6.43 6.31 0.62 0 0.62 2.6569 2.43 1.5831 7.81 7.81 9.6569 8.81 8.5831 8.5831 8.81 9.6569 10.5831 11.43 11.6569 4.9585 6.6985 1 8 8 8 8 8 8 1 20 24 24 25 26 27 28 33 21 25 26 28 27 29 29 34 -2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000000000000000000003C4000000000000000010000001E00000000000C04C19806320E83000400880221D218008208002020000888008E88C80D672284313A90302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioate;N,N-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-butenedioate;N,N-dimethyl-2-[4-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioate;<I>N</I>,<I>N</I>-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioate;N,N-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioate;N,N-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 but-2-enedioate;N,N-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl)acryloyl]piperazino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H29N3O5.C4H4O4/c1-21(2)19(25)14-22-8-10-23(11-9-22)18(24)7-6-15-12-16(26-3)20(28-5)17(13-15)27-4;5-3(6)1-2-4(7)8/h6-7,12-13H,8-11,14H2,1-5H3;1-2H,(H,5,6)(H,7,8)/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LJCASFAEMHVNTC-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.20602957 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H31N3O9-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C(=O)CN1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC.C(=CC(=O)[O-])C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C(=O)CN1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC.C(=CC(=O)[O-])C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.20602957 36 0 0 0 2 0 2 0 2 1