2998485 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 8 8 8 8 8 7 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 2 2 3 4 5 5 6 6 6 7 7 7 7 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 18 19 20 20 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 8 43 17 18 17 19 27 28 21 23 25 11 12 13 17 11 14 15 12 14 16 29 13 15 16 30 31 32 33 34 35 36 37 38 39 40 41 42 19 44 45 20 21 22 24 23 46 26 49 50 51 27 47 48 52 53 54 55 56 57 58 59 1 1 1 1 2 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 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 12 14 16 29 3 1 10 13 15 16 30 3 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 3.673 6.1822 4.9575 8.1141 12.3378 10.0041 4.5092 3.673 2.8368 2.9819 4.5092 3.673 3.8876 2.8368 2.9819 2 5.2163 6.8893 7.8553 8.5624 9.5501 8.406 9.297 10.004 10.9918 9.4534 11.3501 12.6962 3.3444 2.8478 5.1198 4.7212 3.303 4.043 3.5782 4.4127 2.6247 2.2262 2.6383 2.3885 1.5188 1.8068 3.1361 6.3815 7.1514 7.8535 11.6004 10.9809 10.5565 10.2855 9.4516 8.841 9.5504 10.0658 10.7415 11.361 12.1174 12.9184 13.275 3.3282 0.4317 -0.7931 0.9493 -2.7047 -1.4582 0.8799 2.3282 0.8799 0.4448 1.8455 0.5772 -0.032 1.8455 1.4901 0.3972 0.1728 -0.2754 -0.0166 -0.7237 -0.5673 -1.7114 -2.1654 0.3238 -1.6147 -3.1531 -2.5482 -3.6382 1.236 -0.1605 1.7378 2.4281 0.0796 0.0796 -0.5692 -0.3615 2.4281 1.7378 2.0062 1.3106 0.7881 -0.192 3.6382 -0.6311 -0.8373 -1.9929 -1.4964 -0.9948 0.0423 0.8762 0.6052 -3.25 -3.7654 -3.0561 -2.6666 -3.1682 -3.8604 -4.2171 -3.416 8 8 3 3 8 8 8 6 6 9 10 20 20 22 21 23 16 16 21 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000001600000003060C1800000000000018000001E00000800000F4CE19E063288930C1600A803A4F24C0282802025022000D8217864D80A20FAC0959587418864C001D8C9C7FED8F38F00000000000000000000060000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 3-hydroxyadamantane-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-1-adamantanecarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-oxidanyladamantane-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxyadamantane-1-carboxylic acid [2-keto-2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H31NO5/c1-14-6-18(15(2)23(14)4-5-27-3)19(24)12-28-20(25)21-8-16-7-17(9-21)11-22(26,10-16)13-21/h6,16-17,26H,4-5,7-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DZJVYXDAMKUXEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.22022309 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H31NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.22022309 28 2 0 2 0 0 0 0 1 -1