70600876 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 8 8 8 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 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 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 18 19 20 20 21 21 22 22 24 24 25 26 27 27 28 28 29 29 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 17 23 33 72 12 13 14 9 16 17 17 19 51 18 22 23 23 25 56 10 11 36 12 37 38 13 39 40 41 42 43 44 15 45 46 18 47 48 19 20 49 50 21 24 52 26 53 25 27 26 54 28 55 29 57 30 58 30 31 32 59 60 61 62 63 64 34 35 65 66 67 68 69 70 71 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 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 71 72 10.2241 5.6648 6.9667 6.6596 9.5951 11.1951 4.0812 4.0812 8.6166 8.3059 7.9487 7.3274 6.9702 5.6811 5.3704 10.0002 10.3321 4.3919 10.9944 9.5966 11.5849 3.135 4.6648 10.1872 3.135 11.1814 2.269 2.269 1.403 1.403 0.5369 0.5369 6.1007 5.2346 6.1007 8.8092 8.3265 8.9197 8.4751 7.7175 6.801 7.5587 6.9497 6.3564 5.6605 5.0672 5.391 5.9842 4.3713 3.7781 11.7602 8.9802 12.2013 9.937 11.5475 4.2738 2.269 2.269 0.8469 0 0.2269 0.2269 0 0.8469 6.1007 5.5446 4.6977 4.9246 5.4807 6.1007 6.7206 7.5036 8.3501 6.2744 2.12 9.3926 10.0113 9.8375 7.0792 5.4697 9.8051 8.8546 10.5494 8.6484 10.3432 9.1864 8.2359 10.9191 9.3442 8.0297 10.8111 11.834 11.6181 6.7744 6.2744 12.641 5.7744 12.5331 7.2744 5.2744 6.7744 5.7744 7.2744 5.2744 1.62 2.12 0.62 10.3944 8.2349 8.7672 10.877 11.1246 8.3207 8.0731 10.9628 10.4305 9.8061 9.2738 7.6163 8.1486 8.6494 8.1171 9.5824 11.901 11.5512 13.2083 13.0334 4.8804 7.8944 4.6544 7.8114 7.5844 6.7375 5.8114 4.9644 4.7375 2.24 2.6569 2.43 1.5831 0.62 0 0.62 1.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 16 16 19 20 21 22 22 24 25 27 28 29 16 17 17 19 22 23 23 25 19 20 21 24 26 25 27 26 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000000000000000000000000000000162C000003C6080000000000058014000001E00100800000C3CE1980633C083C00200880224425000820000210200088800087488887022C0D191942008689602C8C8271080800E88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]propyl]-1H-benzimidazol-2-one;propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]propyl]-1H-benzimidazol-2-one;2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethyl-3-[3-[4-(2-oxo-3<I>H</I>-benzimidazol-1-yl)piperidin-1-yl]propyl]-1<I>H</I>-benzimidazol-2-one;propan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;propan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,6-dimethyl-3-[3-[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[4-(2-keto-3H-benzimidazol-1-yl)piperidino]propyl]-5,6-dimethyl-1H-benzimidazol-2-one;propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29N5O2.C3H8O/c1-16-14-20-22(15-17(16)2)28(23(30)26-20)11-5-10-27-12-8-18(9-13-27)29-21-7-4-3-6-19(21)25-24(29)31;1-3(2)4/h3-4,6-7,14-15,18H,5,8-13H2,1-2H3,(H,25,31)(H,26,30);3-4H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WQGBOQYABBBPNI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.28964006 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H37N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1C)N(C(=O)N2)CCCN3CCC(CC3)N4C5=CC=CC=C5NC4=O.CC(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1C)N(C(=O)N2)CCCN3CCC(CC3)N4C5=CC=CC=C5NC4=O.CC(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.28964006 35 0 0 0 0 0 0 0 2 -1