49851097 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 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 35 35 35 36 36 36 37 37 37 38 38 38 19 21 26 34 35 34 9 19 54 19 20 55 28 29 30 32 33 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 24 56 25 57 25 58 59 27 60 61 31 62 63 31 64 65 32 66 67 33 68 69 70 71 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 1 2 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 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 6.2711 14.0653 13.1993 3.673 4.539 10.6012 12.3333 3.673 4.5092 2.9819 2.8368 4.5092 2.9819 2.8368 3.8876 3.673 2 4.539 5.405 6.2711 5.405 7.1371 6.2711 7.1371 7.1371 8.0031 9.7352 10.6012 11.4672 8.8692 11.4672 12.3333 13.1993 14.9313 15.7974 15.4313 14.4313 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 7.674 6.2711 7.674 6.7386 7.5356 8.4016 7.6046 10.1337 9.3366 9.9906 10.3892 11.8657 11.0687 8.4706 9.2677 11.0687 11.8658 12.9438 12.5453 15.4874 16.3343 16.1074 15.9683 15.7413 14.8944 13.8944 14.1213 14.9683 -0.0699 0.4301 -1.0699 -2.5699 -0.0699 1.4301 -0.0699 -1.0699 -1.0699 -2.5182 -2.9533 -2.5182 -1.5527 -1.908 -1.5527 -3.4301 -2.821 -3.001 0.4301 1.9301 1.4301 2.9301 1.9301 3.4301 2.9301 -0.0699 0.4301 0.4301 -1.0699 0.4301 -0.0699 -1.5699 -0.0699 -1.5699 -1.5698 -2.0699 -0.7038 -2.4359 -2.7009 -3.5586 -2.1622 -1.6603 -0.9701 -1.392 -2.0875 -0.9701 -1.6603 -3.9674 -3.7597 -3.3185 -3.3185 -2.6101 -3.5901 0.2401 1.7401 3.2401 1.6201 4.0501 3.2401 -0.5448 -0.5448 0.9051 0.9051 0.9051 0.9051 -0.9622 -1.6525 0.9051 0.9051 -0.5448 -0.5448 -2.0448 -2.0448 -0.1775 0.5127 -2.6068 -2.3798 -1.5329 -1.0138 -0.1669 -0.3938 -2.1259 -2.9728 -2.7459 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 2021.10.14 778 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 00000371F07BB8000000000000000000000000000000000000003C60C1830000000000010000001E00100000000DCCE1900633CE83C004008800244258008208002122000888000F6C888E6622C4B19B9F3828ECD613D8E827B0C0C00E00000000000010000000048000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 4-[4-[2-(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-[2-[[(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-[2-(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-[2-(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-[2-(1-adamantylcarbamoylamino)phenoxy]butyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[2-(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)10-6-7-15-37-26-9-5-4-8-25(26)31-27(35)32-30-19-22-16-23(20-30)18-24(17-22)21-30/h4-5,8-9,22-24H,6-7,10-21H2,1-3H3,(H2,31,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HXGICNFQYMJEMV-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=CC=C2NC(=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=CC=C2NC(=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