49851099 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 74 75 76 77 78 79 80 81 82 83 84 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 31 32 32 32 33 33 35 35 35 36 36 36 37 37 37 38 38 38 19 25 33 34 35 34 9 19 54 19 20 55 26 27 28 29 30 34 13 14 15 13 16 17 39 14 16 18 40 15 17 18 41 42 43 44 45 46 47 48 49 50 51 52 53 21 22 23 56 24 57 25 58 25 59 29 60 61 30 62 63 31 64 65 66 67 68 69 32 70 71 33 72 73 74 75 36 37 38 76 77 78 79 80 81 82 83 84 2 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 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 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 73 74 75 76 77 78 79 80 81 82 83 84 5.405 8.0031 10.6012 8.8691 3.673 4.539 9.7352 9.7351 3.673 4.5092 2.9819 2.8368 4.5092 2.9819 2.8368 3.8876 3.673 2 4.539 5.405 5.405 6.2711 6.2711 7.1371 7.1371 10.6012 8.8691 9.7352 10.6012 8.8691 8.8691 8.8691 8.0031 9.7351 10.6012 10.6012 11.6012 9.6012 5.1016 2.8478 3.3444 5.1198 4.7212 2.6383 2.3885 2.6247 2.2262 3.5782 4.4127 3.303 4.043 1.5188 1.8068 3.1361 4.0021 4.8681 6.2711 6.2711 7.674 10.8132 11.2118 8.2585 8.6571 9.9472 10.3457 11.2117 10.8132 8.6571 8.2585 8.6571 8.2586 9.0812 9.4797 7.791 7.3925 11.2212 10.6011 9.9812 11.6012 12.2212 11.6012 9.6012 8.9812 9.6012 -4.8199 -1.3199 6.1801 6.1801 -4.8199 -3.3199 2.6801 4.6801 -5.8199 -7.2682 -7.7033 -7.2682 -6.3027 -6.658 -6.3027 -8.1801 -7.571 -7.751 -4.3199 -2.8199 -1.8199 -3.3199 -1.3199 -2.8199 -1.8199 3.1801 3.1801 1.6801 4.1801 4.1801 1.1801 0.1801 -0.3199 5.6801 7.1801 8.1801 7.1801 7.1801 -7.451 -8.3086 -6.9122 -6.4104 -5.7201 -6.142 -6.8375 -5.7201 -6.4103 -8.7174 -8.5097 -8.0685 -8.0685 -7.3601 -8.3401 -4.5099 -3.0099 -1.5099 -3.9399 -0.6999 -3.1299 2.5975 3.2878 3.2878 2.5975 1.0975 1.7878 4.0725 4.7627 4.7627 4.0724 1.7627 1.0724 -0.4025 0.2878 0.2627 -0.4276 8.1801 8.8001 8.1801 6.5601 7.1801 7.8001 7.8001 7.1801 6.5601 8 8 8 8 8 8 20 20 21 22 23 24 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8000000000000000000000000000000000000003C60C1830000000000010000001E00100000000DCCE1900633CE83C004008800244258008208002122000888000E6C888C6622C4B19B9E3828ECD613C8E827B0C0C00E00400000000000000080048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 4-[4-[4-(1-adamantylcarbamoylamino)phenoxy]butyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[4-[[(1-adamantylamino)-oxomethyl]amino]phenoxy]butyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>tert</I>-butyl 4-[4-[4-(1-adamantylcarbamoylamino)phenoxy]butyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 4-[4-[4-(1-adamantylcarbamoylamino)phenoxy]butyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 4-[4-[4-(1-adamantylcarbamoylamino)phenoxy]butyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[4-(1-adamantylcarbamoylamino)phenoxy]butyl]piperazine-1-carboxylic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H46N4O4/c1-29(2,3)38-28(36)34-13-11-33(12-14-34)10-4-5-15-37-26-8-6-25(7-9-26)31-27(35)32-30-19-22-16-23(20-30)18-24(17-22)21-30/h6-9,22-24H,4-5,10-21H2,1-3H3,(H2,31,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PMJBVBFVYDDZBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.35190596 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H46N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)N1CCN(CC1)CCCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)N1CCN(CC1)CCCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.35190596 38 0 0 0 0 0 0 0 1 -1