58953917 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 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 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 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 26 26 28 29 30 30 31 31 32 32 33 33 34 35 15 28 15 16 49 17 28 63 25 29 65 27 29 9 11 12 36 10 13 14 37 10 15 38 39 40 13 41 42 14 43 44 45 46 47 48 23 24 18 19 50 20 51 52 21 53 54 22 55 56 22 57 58 59 60 25 61 26 62 27 27 64 30 31 32 33 34 35 34 66 35 67 68 69 2 2 1 1 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 9 7 10 15 38 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 6.1895 15.6834 7.0555 15.6834 10.5998 10.5998 3.349 3.849 5.3235 5.0647 3.901 2 4.8073 2.5 6.1895 7.9216 16.6834 17.1834 17.1834 18.1834 18.1834 18.6834 8.7876 7.9216 9.6536 8.7876 9.6536 15.1834 11.1834 14.1834 12.1834 13.6834 13.6834 12.6834 12.6834 2.898 3.4206 5.8154 5.6477 4.805 3.3294 4.1521 1.4543 1.7217 5.0778 5.361 2.7783 1.9543 7.0555 16.3734 16.6008 17.2911 17.2911 16.6008 18.0758 18.7661 18.7661 18.0758 19.1584 19.1584 8.7876 7.3846 15.3734 8.7876 10.7924 13.9934 13.9934 12.3734 12.3734 -0.6169 0.7491 0.8831 -0.983 0.6878 -0.9217 0.2914 1.1574 0.8831 1.849 -1.0979 0.9208 -0.6753 1.7868 0.3831 0.3831 -0.983 -1.849 -0.1169 -1.849 -0.1169 -0.983 0.8831 -0.6169 0.3831 -1.1169 -0.6169 -0.1169 -0.1169 -0.1169 -0.1169 0.7491 -0.983 0.7491 -0.983 -0.1341 0.7092 1.2605 2.0598 2.412 -1.338 -1.6648 1.2151 0.3668 -1.2332 -0.3963 2.3408 2.0811 1.5031 -1.5199 -2.061 -2.4596 0.4936 0.0951 -2.4596 -2.061 0.0951 0.4936 -1.3815 -0.5844 1.5031 -0.9269 -1.5199 -1.7369 1.2771 1.286 -1.5199 1.286 -1.5199 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 16 16 23 24 25 26 30 30 31 31 32 33 25 29 27 29 15 23 24 25 26 27 27 32 33 34 35 34 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 752 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07BB0000000000000000000000000000001600000003060C183000000005801F400001E00100000000D28C19F0431D0B6C99000A8032772740082802DA512A00999A13874D88868B2C0DDD1942508689602C8C9A71888C08EC0008000040000208001040008200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(cyclohexylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[(cyclohexylamino)-oxomethyl]phenyl]-3H-benzimidazol-5-yl]-2-bicyclo[2.2.2]octanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[4-(cyclohexylcarbamoyl)phenyl]-3<I>H</I>-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(cyclohexylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(cyclohexylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(cyclohexylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H34N4O2/c34-28(30-22-4-2-1-3-5-22)21-12-10-20(11-13-21)27-32-25-15-14-23(17-26(25)33-27)31-29(35)24-16-18-6-8-19(24)9-7-18/h10-15,17-19,22,24H,1-9,16H2,(H,30,34)(H,31,35)(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YGMQHEWRRLTNAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.26817634 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)C2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5CC6CCC5CC6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)C2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5CC6CCC5CC6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.26817634 35 1 0 1 0 0 0 0 1 -1