49851278 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 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 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 3 4 4 4 5 5 5 6 6 6 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 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 17 21 32 7 17 48 17 18 49 24 25 26 28 29 68 11 12 13 11 14 15 33 12 14 16 34 13 15 16 35 36 37 38 39 40 41 42 43 44 45 46 47 19 20 21 50 22 51 23 23 52 53 27 54 55 28 56 57 29 58 59 30 60 61 62 63 64 65 31 66 67 32 69 70 71 72 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 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 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 5.405 8.0031 3.673 4.539 13.1993 14.9313 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 12.3332 13.1993 14.0653 11.4672 14.0653 14.9313 10.6012 9.7352 8.8691 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 12.7318 11.9347 12.5887 12.9872 14.4638 13.6668 11.0687 11.8657 13.6668 14.4638 15.5419 15.1434 10.9997 10.2027 15.4683 9.3366 10.1337 9.2677 8.4706 -0.0699 1.4301 -0.0699 1.4301 1.4301 0.4301 -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 1.9301 0.4301 1.9301 1.4301 -0.0699 1.4302 1.9301 1.4301 1.9301 -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 0.8101 3.2401 4.0501 3.2401 2.4051 2.4051 0.5378 -0.1525 2.4051 2.4051 0.9552 0.9552 -0.5448 -0.5448 1.3225 2.0128 2.4051 2.4051 0.1201 0.9552 0.9552 2.4051 2.4051 8 8 8 8 8 8 18 18 19 20 21 22 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C60C1830000000000010000001E00100000000D8CE1900631C683C004008800244250008208002122000888800E6C888C6622C4B19B963828EED41BC8E82790D0C30E00000002000000000000048400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[3-(5-piperazin-1-ylpentoxy)phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[3-[5-(1-piperazinyl)pentoxy]phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[3-(5-piperazin-1-ylpentoxy)phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[3-(5-piperazin-1-ylpentoxy)phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[3-(5-piperazin-1-ylpentoxy)phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[3-(5-piperazinopentoxy)phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H40N4O2/c31-25(29-26-17-20-13-21(18-26)15-22(14-20)19-26)28-23-5-4-6-24(16-23)32-12-3-1-2-9-30-10-7-27-8-11-30/h4-6,16,20-22,27H,1-3,7-15,17-19H2,(H2,28,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UDVJSYFVWSYVIP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.31512653 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H40N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)CCCCCOC2=CC=CC(=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)CCCCCOC2=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 65.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.31512653 32 0 0 0 0 0 0 0 1 -1