70570426 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 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 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 27 28 30 30 30 31 31 31 32 32 32 16 17 27 30 28 31 29 32 26 54 26 11 12 15 13 14 16 17 19 43 13 33 34 14 35 36 37 38 39 40 17 41 42 18 21 44 20 45 46 22 47 48 23 49 26 50 51 24 25 28 52 27 53 29 29 55 56 57 58 59 60 61 62 63 2 2 1 1 1 1 1 1 1 1 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 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 18 16 44 21 49 23 2 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 4.5981 8.0622 6.3301 2.866 4.5981 11.5263 12.3923 8.0622 6.3301 9.7942 7.1962 8.0622 6.3301 7.1962 8.9282 5.4641 8.9282 5.4641 9.7942 10.6603 4.5981 10.6603 4.5981 3.732 5.4641 11.5263 5.4641 3.732 4.5981 7.1962 2 3.732 7.5947 6.7976 8.2742 8.6728 6.1181 5.7196 6.7976 7.5947 9.1403 9.5388 10.3312 6.001 9.5822 9.1836 10.8723 11.2708 4.0611 10.4482 10.0497 3.1951 6.001 12.0632 7.5062 7.7331 6.8862 2.31 1.4631 1.69 3.422 3.1951 4.042 -0.405 2.595 -5.405 -5.405 -6.405 6.595 5.095 0.595 -0.405 2.595 1.095 -0.405 0.595 -0.905 1.095 -0.905 2.095 -1.905 3.595 4.095 -2.405 5.095 -3.405 -3.905 -3.905 5.595 -4.905 -4.905 -5.405 -4.905 -4.905 -6.905 1.57 1.57 -0.9876 -0.2973 1.1776 0.4873 -1.38 -1.38 0.5124 1.2027 2.285 -2.215 4.1776 3.4873 3.5124 4.2027 -2.095 5.6776 4.9873 -3.595 -3.595 6.905 -5.4419 -4.595 -4.3681 -4.3681 -4.595 -5.4419 -6.3681 -7.215 -7.4419 8 8 8 8 8 8 23 23 24 25 27 28 24 25 28 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 635 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00100800000C04C19806320E83C00600880221D218008208002020000888818E88C80D673284B13A94702225D6158AA987A4E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetyl]amino]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-oxo-2-[4-[(E)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]ethyl]amino]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[4-[(<I>E</I>)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetyl]amino]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetyl]amino]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethanoylamino]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)acryloyl]piperazino]acetyl]amino]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H31N3O7/c1-30-17-13-16(14-18(31-2)22(17)32-3)6-7-20(27)25-11-9-24(10-12-25)15-19(26)23-8-4-5-21(28)29/h6-7,13-14H,4-5,8-12,15H2,1-3H3,(H,23,26)(H,28,29)/b7-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NJGAGGDBMGBXBH-VOTSOKGWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.21620034 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H31N3O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)NCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)CC(=O)NCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.21620034 32 0 0 0 1 1 0 0 1 -1