70490895 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 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 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 23 24 24 25 25 26 26 27 27 28 28 29 30 32 32 32 33 33 33 34 34 34 35 22 23 29 32 30 33 31 34 35 68 36 69 35 36 13 14 22 17 18 19 20 21 23 15 37 38 16 39 40 16 41 42 43 44 20 45 46 21 47 48 22 49 50 51 52 53 54 24 25 55 26 56 27 28 30 57 29 58 31 31 59 60 61 62 63 64 65 66 67 36 2 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 24 23 55 25 26 56 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 9.4883 12.9524 11.2203 14.6844 12.9524 0.5369 3.135 1.403 2.269 7.7562 9.4883 11.2203 6.8427 7.6517 6.1735 6.6735 9.4883 10.3543 8.6222 10.3543 11.2203 8.6222 12.0863 12.0863 12.9524 12.9524 13.8184 12.0863 12.0863 13.8184 12.9524 10.3543 15.5504 13.8184 1.403 2.269 7.1527 6.3411 7.7165 8.2717 5.7587 5.672 6.1071 6.8651 9.2762 8.8777 9.9558 10.7528 8.4102 8.0117 10.7528 9.9558 11.4324 11.8309 11.5494 13.4893 14.3553 11.5494 10.0443 9.8174 10.6643 15.2404 16.0874 15.8604 14.1284 14.3553 13.5084 0 3.672 1.7921 4.7921 9.7921 9.7921 10.7921 6.1645 5.6645 4.6645 7.1645 1.7921 3.7921 4.7921 2.1988 0.7976 1.4557 0.5897 4.7921 3.2921 3.2921 5.2921 3.7921 2.2921 5.2921 6.2921 6.7921 7.7921 8.2921 8.2921 9.2921 9.2921 9.7921 9.2921 9.2921 11.2921 5.6645 6.1645 2.7358 2.5632 0.181 0.7976 1.9164 1.0912 0.3375 0 5.3747 4.6844 2.8171 2.8171 3.8747 3.1844 5.767 5.767 3.2095 3.8998 6.6021 6.4821 7.9821 7.9821 9.829 8.9821 8.7552 8.7552 8.9821 9.829 10.7552 11.6021 11.829 5.8545 5.9745 1 8 8 8 8 8 8 24 26 26 27 28 29 30 25 27 28 30 29 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C000000000000000000000000000001600000003C4000000000000000010000001E00000800000C04C19806320E83000600880221D21802820800202000088800CE88C80D672284B13A94302225C6158BA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxalic acid;1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxalic acid;1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxalic acid;1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxalic acid;1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethanedioic acid;1-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-keto-2-pyrrolidino-ethyl)piperazino]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H31N3O5.C2H2O4/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;3-1(4)2(5)6/h6-7,14-15H,4-5,8-13,16H2,1-3H3;(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXJRJPZNZGTOFK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.22167964 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H33N3O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.22167964 36 0 0 0 1 0 1 0 2 -1