49851005 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 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 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 29 29 29 30 30 30 31 31 32 32 34 34 34 35 35 35 36 36 36 37 37 37 19 21 26 33 34 33 9 19 53 19 20 54 28 29 30 31 32 33 13 14 15 13 16 17 38 14 16 18 39 15 17 18 40 41 42 43 44 45 46 47 48 49 50 51 52 21 22 23 24 55 25 56 25 57 58 27 59 60 28 61 62 63 64 31 65 66 32 67 68 69 70 71 72 35 36 37 73 74 75 76 77 78 79 80 81 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 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 5.405 6.2711 13.1993 12.3332 3.673 4.539 9.7352 11.4672 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 8.8692 10.6012 9.7352 11.4672 10.6012 12.3332 14.0653 14.9313 14.5653 13.5653 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 8.4706 9.2677 10.2027 10.9997 9.5231 9.1246 11.6793 12.0778 10.9997 10.2027 15.2413 15.4683 14.6213 14.0284 14.8753 15.1022 14.1022 13.2553 13.0284 -0.0699 0.4301 1.4301 2.9301 -0.0699 1.4301 0.4301 1.4301 -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 -0.0699 -0.0699 1.4301 0.4301 1.9301 1.9301 1.9301 2.4301 1.0641 2.7962 -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 -0.5448 -0.5448 -0.5448 -0.5448 2.0127 1.3225 -0.1525 0.5378 2.4051 2.4051 1.8932 2.7402 2.9671 0.7541 0.5272 1.3741 3.1062 3.3331 2.4862 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 2021.10.14 763 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8000000000000000000000000000000000000003C60C1830000000000010000001E00100000000DCCE1900633CE83C004008800244258008208002122000888000F6C888E6622C4B19B9F3828EED613D8E82790C0C00E00000000000010000000048000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 4-[3-[2-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[2-[[(1-adamantylamino)-oxomethyl]amino]phenoxy]propyl]-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-[3-[2-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 4-[3-[2-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 4-[3-[2-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[2-(1-adamantylcarbamoylamino)phenoxy]propyl]piperazine-1-carboxylic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H44N4O4/c1-28(2,3)37-27(35)33-12-10-32(11-13-33)9-6-14-36-25-8-5-4-7-24(25)30-26(34)31-29-18-21-15-22(19-29)17-23(16-21)20-29/h4-5,7-8,21-23H,6,9-20H2,1-3H3,(H2,30,31,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FHTLJCQFEZNOSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.33625590 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H44N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)N1CCN(CC1)CCCOC2=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)CCCOC2=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 2021.10.14 512.33625590 37 0 0 0 0 0 0 0 1 -1