60156312 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 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 28 28 29 29 30 31 31 31 32 32 32 33 33 33 17 18 23 31 24 32 27 33 9 10 16 15 18 47 17 20 48 11 13 34 12 14 35 12 36 37 38 39 15 40 41 15 42 43 44 17 45 46 19 21 22 25 26 24 49 23 50 27 27 28 51 29 52 30 53 30 54 55 56 57 58 59 60 61 62 63 64 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 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 6 11 13 34 3 1 10 6 12 14 35 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 60 61 62 63 64 9.618 6.6985 2.5209 3.7057 2.1736 8.618 6.1061 8.118 9.3546 9.0958 10.7536 10.4948 7.3214 7.8748 7.0458 8.118 8.618 5.9324 4.9927 8.618 4.8191 4.2267 3.287 3.8794 8.118 9.618 3.1133 8.618 10.118 9.618 2.6946 4.4718 2 9.724 9.1786 11.3475 10.9485 10.2998 11.0887 7.3164 6.7071 7.469 8.2914 6.9702 7.6431 7.6431 5.6311 7.498 5.294 4.3343 7.498 9.928 8.308 10.738 9.928 3.3052 2.8022 2.084 4.0732 4.9467 4.8703 1.3894 1.8923 2.6106 2.5731 -3.3836 -2.1392 -5.3944 -4.1088 0.8411 -1.756 3.4391 -0.1416 -1.1075 -0.6504 -1.6163 -0.4527 -1.9731 -1.4139 1.7071 2.5731 -2.7408 -3.0828 4.3052 -4.0676 -2.44 -2.782 -4.4096 5.1712 4.3052 -3.7668 6.0372 5.1712 6.0372 -1.1544 -6.0372 -5.0937 0.3564 -1.7219 -0.8281 -0.0618 -2.2048 -1.7941 0.1673 -0.3689 -2.4418 -2.4323 -2.0293 2.1056 1.3086 -1.3574 3.4391 -4.4661 -1.8294 5.1712 3.7682 6.5742 5.1712 6.5742 -1.2621 -0.5438 -1.0468 -6.5122 -6.4357 -5.5623 -4.986 -5.7042 -5.2013 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 10 19 19 20 20 21 22 23 24 25 26 28 29 11 12 21 22 25 26 24 23 27 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 642 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B38000000000000000000000000000001600000003C6080000600000000014000001E00100000000C2CC1980632C683C004008802255250008208002522000888818EECC80D6732C4F5BB94312A65D615CAE987BAFC1ECE20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[8-(2-anilino-2-oxo-ethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5-trimethoxy-N-[8-(2-oxidanylidene-2-phenylazanyl-ethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[8-(2-anilino-2-keto-ethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3,4,5-trimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3O5/c1-31-21-11-16(12-22(32-2)24(21)33-3)25(30)27-18-13-19-9-10-20(14-18)28(19)15-23(29)26-17-7-5-4-6-8-17/h4-8,11-12,18-20H,9-10,13-15H2,1-3H3,(H,26,29)(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HKKGFCHIHPHJLM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.22637110 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C(=O)NC2CC3CCC(C2)N3CC(=O)NC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C(=O)NC2CC3CCC(C2)N3CC(=O)NC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.22637110 33 2 0 2 0 0 0 0 1 -1