60032748 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 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 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 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 31 31 32 32 33 34 35 35 36 17 29 17 18 52 29 31 66 30 32 67 30 33 11 12 13 37 11 14 15 38 12 14 16 39 13 15 16 40 17 41 42 43 44 45 46 47 48 49 50 51 19 20 21 53 22 54 28 56 28 57 24 25 29 55 26 58 59 27 60 61 27 62 63 64 65 30 34 35 33 34 36 68 36 69 70 2 2 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 1 1 1 1 1 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 2 1 2 1 1 1 2 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 4.9575 12.8954 6.1822 11.2224 8.8543 9.9923 3.673 4.5092 2.9819 2.8368 4.5092 2.9819 2.8368 3.8876 3.673 2 5.2163 6.8893 6.6305 7.8552 7.3376 8.5624 12.4471 13.3807 11.8178 13.3284 12.3624 8.3035 12.1883 9.0106 10.9636 9.7388 10.4459 9.9976 11.6707 11.4119 3.673 5.1016 2.8478 3.3444 5.082 2.6383 2.3885 2.6247 2.2262 3.5782 4.4127 3.303 4.043 1.5188 1.8068 6.3427 6.0316 8.0157 11.8407 7.1771 9.1612 13.5412 13.9931 11.336 11.3794 13.9475 13.4254 12.5846 11.81 10.784 8.3014 9.5592 12.2696 11.8503 -2.2599 2.5215 -3.4846 2.9698 0.3255 -0.8125 -3.4501 -4.8985 -5.3336 -4.8985 -3.9329 -4.2882 -3.9329 -5.8104 -5.2012 -5.3812 -3.2258 -2.7775 -1.8116 -3.0363 -1.1045 -2.3292 4.1945 4.5529 4.9717 5.5515 5.8104 -1.3633 3.2286 -0.6562 2.0039 0.7791 0.072 1.745 1.2968 0.3308 -2.8301 -5.0812 -5.9389 -4.5424 -4.1702 -3.7722 -4.4678 -3.3503 -4.0406 -6.3476 -6.1399 -5.6988 -5.6987 -4.9903 -5.9704 -4.0835 -1.6511 -3.6352 4.0656 -0.5056 -2.4897 3.954 4.6499 5.3619 4.5333 5.5191 6.1639 6.3892 6.0918 3.4082 0.606 2.1834 1.4572 -0.1076 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 18 18 19 20 21 22 31 31 32 32 33 35 30 32 30 33 19 20 21 22 28 28 34 35 33 34 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 805 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000001E20000003060C183000000005801F400001E00100000000D08819F0031D0B6C99000A8032772740082802DA112A00999213074988868B2C0D9D1942408689402C8C8271888C08E88008000040000209001040008200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-[[cyclopentyl(oxo)methyl]amino]-1H-benzimidazol-2-yl]phenyl]-2-adamantanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[6-(cyclopentanecarbonylamino)-1<I>H</I>-benzimidazol-2-yl]phenyl]adamantane-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-(cyclopentylcarbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H34N4O2/c35-29(20-3-1-2-4-20)32-24-9-10-25-26(16-24)34-28(33-25)19-5-7-23(8-6-19)31-30(36)27-21-12-17-11-18(14-21)15-22(27)13-17/h5-10,16-18,20-22,27H,1-4,11-15H2,(H,31,36)(H,32,35)(H,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DDABXGBLUPNECK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.26817634 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H34N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5C6CC7CC(C6)CC5C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5C6CC7CC(C6)CC5C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.26817634 36 0 0 0 0 0 0 0 1 -1