3179326 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 70 8 8 8 8 8 8 7 7 7 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 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 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 22 23 23 24 24 25 25 26 27 28 29 29 30 31 31 32 32 33 33 34 35 36 37 37 37 38 38 38 26 29 27 29 21 22 34 37 35 38 16 17 22 15 21 54 10 11 24 30 12 30 14 18 19 39 15 40 41 42 43 20 44 45 21 46 47 48 49 50 51 52 53 23 25 24 26 55 56 57 28 58 27 28 59 60 61 31 32 33 34 62 36 63 35 36 64 65 66 67 68 69 70 1 1 1 1 2 2 1 1 1 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 70 12.7125 12.7125 6.5702 7.4362 4.9836 2.9945 8.3022 7.4362 5.7041 5.5996 4.7906 4.1215 5.7041 6.5702 6.5702 9.1682 8.3022 5.7041 4.8381 10.0343 7.4362 7.4362 10.9003 6.5702 10.0343 11.7663 11.7663 10.9003 13.2962 4.6215 4.2147 4.8025 3.2202 4.3958 3.4013 2.8135 4.5768 2 5.7041 6.7822 7.1808 6.3581 5.9596 9.5668 8.7697 8.5143 8.9128 5.0841 5.7041 6.3241 5.1481 4.3012 4.5281 7.9731 10.9003 6.1716 6.9687 9.4973 10.9003 13.757 13.757 5.4191 2.8558 2.1969 5.1432 4.3246 4.0104 2.0648 1.3834 1.9352 0.0242 -1.5853 -1.2806 1.2194 4.867 5.0761 -0.2806 -2.7806 0.2194 1.214 -0.1873 0.5559 -4.7806 -4.2806 -3.2806 0.2194 -1.2806 -5.7806 -4.2806 -0.2806 -1.7806 0.2194 0.2194 -0.2806 -1.2806 -0.2806 -1.2806 -1.7806 -0.7806 1.4219 2.3354 3.1444 2.44 4.058 4.1625 3.3535 5.7806 5.1806 -4.1606 -4.8632 -4.1729 -2.6979 -3.3882 0.6944 0.6944 -1.8632 -1.1729 -5.7806 -6.4006 -5.7806 -3.7436 -3.9706 -4.8175 -3.0906 0.8394 -0.7555 -0.7555 -1.5905 -2.4006 -1.1953 -0.3658 3.0796 1.9384 3.4183 6.0327 6.347 5.5284 5.7972 5.2454 4.564 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 20 20 23 25 26 27 31 31 32 33 34 35 10 11 30 12 30 23 25 26 28 27 28 32 33 34 36 35 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 775 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB80000000000000000000000000000016240000030600000000000004801D000001E00180000000D04C19B07331E87C00400AA022372300092080220A0001C88A0AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(isopentylamino)-2-oxo-ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-<I>N</I>-[2-(3-methylbutylamino)-2-oxoethyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxidanylidene-ethyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(isoamylamino)-2-keto-ethyl]-N-piperonyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H32N6O6/c1-17(2)9-10-27-24(33)14-31(13-18-5-7-21-23(11-18)38-16-37-21)25(34)15-32-29-26(28-30-32)19-6-8-20(35-3)22(12-19)36-4/h5-8,11-12,17H,9-10,13-16H2,1-4H3,(H,27,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MHEZRZQRZYVYOD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.23833276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H32N6O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCNC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCNC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.23833276 38 0 0 0 0 0 0 0 1 -1