16195982 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 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 15 23 24 25 53 26 54 25 26 9 10 14 17 18 20 11 27 28 12 29 30 13 31 32 13 33 34 35 36 15 37 38 16 17 19 21 19 22 39 23 40 41 42 43 44 45 46 47 48 49 50 51 52 26 2 1 1 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 2 1 1 2 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 7.1556 6.7528 0.5369 3.135 1.403 2.269 8.8877 7.5217 8.0217 9.7537 8.0217 9.7537 8.8877 8.8877 8.0217 8.0217 7.2127 8.5217 8.8307 6.9339 6.2616 9.1095 7.3406 7.1596 1.403 2.269 7.4111 7.8096 9.9658 10.3643 7.8096 7.4111 10.3643 9.9658 9.2862 8.4892 9.0998 9.4983 9.4203 6.5032 6.4199 6.4532 5.672 6.07 8.6079 9.4739 9.611 7.7713 7.8546 6.5932 7.4118 7.726 0 3.672 7.0504 1.4799 5.5127 5.0127 4.0127 6.5127 8.0504 4.0115 8.5504 8.5504 9.5504 9.5504 10.0504 7.0504 6.5504 5.5504 4.9626 4.0115 4.9626 3.2025 5.2716 3.2025 2.289 0.5664 5.0127 5.5127 8.658 7.9678 7.9678 8.658 10.133 9.4427 9.4427 10.133 10.5253 10.5253 6.4678 7.158 5.1542 3.6485 2.8558 5.8612 5.4632 4.6819 2.8381 2.7009 3.5669 1.843 2.6357 0.3142 0 0.8186 5.2027 5.3227 8 8 8 8 8 8 8 16 16 18 17 18 17 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000002C0000000000000000018000001E00000800000C0CE19E063288930C1600A803A4F24C0282802025022000D821F864D80B20FAC095B1850188608000D9C9C71C00000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-(1-piperidyl)ethanone;oxalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-(1-piperidinyl)ethanone;oxalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone;oxalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone;oxalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanedioic acid;1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-piperidin-1-yl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-piperidino-ethanone;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H26N2O2.C2H2O4/c1-13-11-15(14(2)18(13)9-10-20-3)16(19)12-17-7-5-4-6-8-17;3-1(4)2(5)6/h11H,4-10,12H2,1-3H3;(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HBNORHXONHMUGR-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.19473662 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H28N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1CCOC)C)C(=O)CN2CCCCC2.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1CCOC)C)C(=O)CN2CCCCC2.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.19473662 26 0 0 0 0 0 0 0 2 -1