51360310 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 71 72 73 8 8 8 8 8 7 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 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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 23 24 24 25 26 26 27 27 28 28 29 30 30 31 32 32 33 34 34 35 35 36 37 37 37 38 38 40 40 40 41 41 41 42 42 22 25 37 29 40 36 41 39 42 16 17 18 13 19 22 22 23 53 11 21 30 12 21 12 14 15 43 16 44 45 17 46 47 48 49 50 51 20 21 52 23 24 25 26 27 28 54 29 32 55 31 56 31 57 33 34 35 58 33 59 60 36 61 38 62 39 63 64 65 39 66 67 68 69 42 70 71 72 73 2 1 1 1 1 1 1 1 1 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 2 2 1 2 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 18 6 20 21 52 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 70 71 72 73 4.5699 7.0463 7.6643 13.4592 13.4592 7.4064 4.472 3.0795 9.9672 8.3845 9.8627 8.8845 5.4501 5.7591 6.1192 6.7373 7.0974 8.3845 3.7338 8.6936 9.0537 4.0684 2.8686 3.732 8.0244 9.6717 2.0017 2.8652 8.3334 10.8332 2 9.9807 9.3116 11.6993 10.8332 12.5653 6.3772 11.6993 12.5653 7.9733 14.3653 14.3653 5.0352 5.7375 5.1452 5.5934 6.3515 7.263 6.505 7.119 7.7113 8.193 2.6662 4.2684 10.0866 1.4653 2.8641 1.4625 10.5872 9.5032 11.6993 10.2963 6.8379 5.9623 5.9164 11.6993 8.563 8.1649 7.3837 14.5744 14.9762 14.9762 14.5744 -3.4724 0.6192 2.5213 -2.0516 0.0177 -1.075 -1.6987 -2.5059 -2.017 -2.3534 -3.0115 -3.2194 -1.4908 -0.5398 -2.234 -0.3319 -2.026 -0.8671 -1.0329 0.084 -1.6102 -2.6072 -1.5344 -0.0329 0.8271 0.2919 -1.0359 0.4656 1.7782 -1.517 -0.0359 1.2429 1.9861 -2.017 -0.517 -1.517 1.3624 -0.017 -0.517 3.4724 -1.5378 -0.4962 -1.0301 0.0799 -0.4535 -2.5625 -2.8088 -0.0033 0.243 -2.6457 -2.1123 -1.4567 -2.9681 0.278 -0.1689 -1.3469 1.0856 0.2731 1.3718 2.5757 -2.637 -0.207 1.7772 1.8231 0.9475 0.603 3.2808 4.062 3.664 -2.1215 -1.4317 -0.6022 0.0875 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 11 18 19 19 20 20 23 24 25 26 27 28 29 30 30 32 34 35 36 38 19 22 22 23 11 21 12 21 12 20 23 24 25 26 27 28 29 32 31 31 33 34 35 33 36 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 925 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C000003C68C102000000005891D400001E00180000000C2CE19B0633D687C80400AA0226627400820C232122801D88003EFC888D6622C4F99B96382AEED61BCAE827B0D0B30E00400102000840200080020400108040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]-4-piperidyl]-1H-benzimidazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-tetrazolyl]-(2,3-dimethoxyphenyl)methyl]-4-piperidinyl]-1H-benzimidazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]-4-piperidyl]-1H-benzimidazol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H31N7O5/c1-39-25-9-5-6-21(28(25)40-2)27(29-32-33-34-37(29)20-10-11-24-26(18-20)42-17-16-41-24)35-14-12-19(13-15-35)36-23-8-4-3-7-22(23)31-30(36)38/h3-11,18-19,27H,12-17H2,1-2H3,(H,31,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AODFCJCOGPNZDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.23866711 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H31N7O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1OC)C(C2=NN=NN2C3=CC4=C(C=C3)OCCO4)N5CCC(CC5)N6C7=CC=CC=C7NC6=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1OC)C(C2=NN=NN2C3=CC4=C(C=C3)OCCO4)N5CCC(CC5)N6C7=CC=CC=C7NC6=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.23866711 42 1 0 1 0 0 0 0 1 -1