49851098 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 24 24 25 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 23 31 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 25 58 59 29 60 61 30 62 63 32 64 65 66 67 68 69 33 72 73 33 70 71 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 15.7973 14.9313 3.673 4.539 12.3332 14.0653 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 13.1993 12.3332 11.4672 14.0653 13.1993 8.8691 10.6012 9.7352 14.9313 16.6634 17.5294 17.1634 16.1634 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 6.2711 4.8681 6.2711 7.674 12.8007 13.5978 12.1212 11.7227 11.0687 11.8657 14.2773 14.6759 13.5978 12.8007 10.9997 10.2027 9.2677 8.4706 9.3366 10.1337 17.8394 18.0663 17.2194 16.6264 17.4734 17.7003 16.7003 15.8534 15.6264 -0.5699 0.9301 2.4301 3.9301 -0.5699 0.9301 1.4301 2.4301 -1.5699 -3.0182 -3.4533 -3.0182 -2.0527 -2.408 -2.0527 -3.9301 -3.321 -3.501 -0.0699 1.4301 0.9301 2.4301 1.4301 2.9301 2.4301 0.9301 2.4301 0.9301 1.4301 2.9301 1.4301 1.4301 0.9301 2.9301 2.9301 3.4301 2.0641 3.7962 -3.201 -4.0586 -2.6622 -2.1604 -1.4701 -1.892 -2.5875 -1.4701 -2.1604 -4.4674 -4.2597 -3.8185 -3.8185 -3.1101 -4.0901 -0.2599 1.2401 0.3101 2.7401 3.5501 2.7401 0.4552 0.4552 3.0127 2.3225 0.4552 0.4552 0.8475 1.5378 3.4051 3.4051 1.9051 1.9051 1.9051 1.905 0.4552 0.4552 2.8932 3.7401 3.9671 1.7541 1.5272 2.3741 4.1062 4.3331 3.4862 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 2021.10.14 778 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 00000371F07BB8000000000000000000000000000000000000003C60C1830000000000010000001E00100000000DCCE1900633CE83C004008800244258008208002122000888000E6C888C6622C4B19B9E3828EED61BC8E827B0D0C30E00000002000000000000048400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 4-[4-[3-(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-[3-[[(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-[3-(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-[3-(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-[3-(1-adamantylcarbamoylamino)phenoxy]butyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[3-(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)34-12-10-33(11-13-34)9-4-5-14-37-26-8-6-7-25(18-26)31-27(35)32-30-19-22-15-23(20-30)17-24(16-22)21-30/h6-8,18,22-24H,4-5,9-17,19-21H2,1-3H3,(H2,31,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ACVBHAXUSHPNLT-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(=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=CC(=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