52072336 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 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 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 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 34 34 34 9 20 9 21 17 24 25 32 33 13 14 17 18 19 22 23 25 11 12 15 16 17 35 13 36 37 14 38 39 40 41 42 43 18 44 45 19 46 47 48 49 50 51 21 52 53 54 55 23 56 57 24 26 27 58 59 60 28 29 30 61 31 62 32 63 32 64 34 65 66 67 68 69 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 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 15.0853 15.0853 10.9975 6.9586 3.7226 12.4975 9.9975 7.9097 14.4975 10.9975 13.9975 13.9975 12.9975 12.9975 11.4975 9.9975 11.4975 10.9975 9.4975 16.0363 16.0363 9.4975 8.4975 7.9097 6.9586 8.2187 6.1496 5.2361 6.2541 4.4271 5.4451 4.5316 2.809 2 10.6875 14.5801 13.8898 13.8898 14.5801 13.1051 12.4149 12.4149 13.1051 11.9724 11.9724 9.4149 10.1051 11.5801 10.8898 9.0225 9.0225 16.1652 16.6529 16.6529 16.1652 10.0801 9.3898 7.629 8.4103 8.8084 5.1713 6.8205 3.8606 5.5099 2.363 3.1557 2.3644 1.4984 1.6356 -3.6242 -2.0061 -3.6812 0.149 3.5001 -2.8151 -0.2171 1.458 -2.8151 -1.9491 -1.9491 -3.6812 -1.9491 -3.6812 -1.0831 -1.9491 -2.8151 -0.2171 -1.0831 -3.3151 -2.3151 0.649 0.649 -0.16 1.149 -1.1111 1.7368 1.33 2.7313 1.9178 3.3191 2.9123 3.0934 3.6812 -2.486 -1.7371 -1.3385 -4.2917 -3.8932 -1.3385 -1.7371 -3.8932 -4.2917 -1.4816 -0.6846 -2.1612 -2.5597 -0.005 0.3935 -0.6846 -1.4816 -3.9216 -3.2503 -2.3799 -1.7087 0.861 1.2596 -1.3027 -1.7008 -0.9195 0.7134 2.9834 1.6656 3.9357 2.6627 2.5794 4.1828 4.0456 3.1796 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 2021.05.07 661 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 6 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-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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-[(5-methyl-2-p-phenetyl-oxazol-4-yl)methyl]-4-piperidyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H35N3O5/c1-3-31-22-6-4-20(5-7-22)24-27-23(19(2)34-24)18-28-12-8-21(9-13-28)25(30)29-14-10-26(11-15-29)32-16-17-33-26/h4-7,21H,3,8-18H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XYCXXRXBLJSKQF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.25767123 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H35N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CN3CCC(CC3)C(=O)N4CCC5(CC4)OCCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)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 2021.05.07 469.25767123 34 0 0 0 0 0 0 0 1 -1