52071994 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 8 8 8 8 8 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 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 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 18 18 19 19 20 20 20 21 21 22 22 22 23 24 25 26 26 26 27 27 28 28 29 29 30 30 31 31 33 33 33 9 20 9 21 17 24 25 32 33 13 14 17 18 19 22 23 25 11 12 15 16 17 34 13 35 36 14 37 38 39 40 41 42 18 43 44 19 45 46 47 48 49 50 21 51 52 53 54 23 55 56 24 26 27 57 58 59 28 29 30 60 31 61 32 62 32 63 64 65 66 1 1 1 1 2 1 1 1 1 1 1 1 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 2 1 1 1 1 1 2 1 1 1 2 1 2 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 14.2762 14.2762 10.1885 6.1496 2.9136 11.6885 9.1885 7.1007 13.6885 10.1885 13.1885 13.1885 12.1885 12.1885 10.6885 9.1885 10.6885 10.1885 8.6885 15.2273 15.2273 8.6885 7.6885 7.1007 6.1496 7.4097 5.3406 4.4271 5.4451 3.618 4.6361 3.7226 2 10.8085 13.7711 13.0808 13.0808 13.7711 12.2961 11.6058 11.6058 12.2961 11.1634 11.1634 8.6058 9.2961 10.7711 10.0808 8.2135 8.2135 15.3562 15.8439 15.8439 15.3562 9.2711 8.5808 6.82 7.6013 7.9993 4.3622 6.0115 3.0516 4.7009 1.7478 1.4336 2.2522 -3.5336 -1.9156 -3.5906 0.2395 3.5906 -2.7246 -0.1265 1.5485 -2.7246 -1.8586 -1.8586 -3.5906 -1.8586 -3.5906 -0.9926 -1.8586 -2.7246 -0.1265 -0.9926 -3.2246 -2.2246 0.7395 0.7395 -0.0695 1.2395 -1.0206 1.8273 1.4205 2.8218 2.0083 3.4096 3.0028 3.1839 -1.8586 -1.6465 -1.248 -4.2012 -3.8027 -1.248 -1.6465 -3.8027 -4.2012 -1.3911 -0.594 -2.0706 -2.4692 0.0855 0.484 -0.594 -1.3911 -3.8311 -3.1598 -2.2894 -1.6182 0.9515 1.3501 -1.2122 -1.6102 -0.829 0.8039 3.074 1.7562 4.0262 3.7503 2.9317 2.6175 8 8 8 8 8 8 8 8 8 8 8 4 4 8 8 23 27 27 28 29 30 31 24 25 23 25 24 28 29 30 31 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 646 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001624000003C588000000000000001C000001E00000000000D0CE19E06328E93081440A803A57254048288202F6020089821BF4CD81F66BAC4B53BBF3928E6C611DEA9879CFC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methyl]-4-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methyl]-4-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methyl]-4-piperidyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H33N3O5/c1-18-22(26-23(33-18)19-3-5-21(30-2)6-4-19)17-27-11-7-20(8-12-27)24(29)28-13-9-25(10-14-28)31-15-16-32-25/h3-6,20H,7-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UHJXHYMBRLVGRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.24202116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H33N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CN3CCC(CC3)C(=O)N4CCC5(CC4)OCCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CN3CCC(CC3)C(=O)N4CCC5(CC4)OCCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.24202116 33 0 0 0 0 0 0 0 1 -1