20866013 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 17 8 8 8 7 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 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 14 14 14 16 16 16 17 17 18 18 18 20 20 21 21 21 22 24 25 25 26 27 27 27 28 28 28 23 15 27 13 15 10 11 13 19 22 8 9 15 29 10 30 31 11 32 33 34 35 36 37 14 16 38 39 20 17 40 41 18 42 43 19 23 19 44 45 24 25 22 23 26 24 46 26 47 48 28 49 50 51 52 53 1 1 1 2 2 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 2 1 1 1 2 1 2 1 1 1 1 2 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 4.666 12.532 8.1923 11.6718 9.0641 4.666 10.8 10.7961 9.9359 9.9282 9.068 2 8.1962 2.9061 11.6679 2 3.8 2.9061 3.8 7.3321 5.5321 5.5321 4.666 6.426 7.3321 6.426 13.4 14.2641 11.3357 11.0059 11.4071 10.3363 9.5392 9.5278 10.3249 8.8582 8.457 1.7909 1.3891 3.3107 2.5124 1.3891 1.7909 2.5124 3.3107 6.4188 7.8678 6.4188 13.8003 13.0033 13.952 14.7998 14.5761 2.0121 0.4712 -2.0121 1.9746 -0.5154 -0.9879 0.4779 -0.5221 0.9812 -1.0188 0.4846 0.5329 -1.0121 1.0467 0.9746 -0.5087 0.5121 -1.0226 -0.4879 -0.5087 0.5121 -0.4879 1.0121 -1.0226 0.5329 1.0467 0.9679 0.4645 0.1658 -1.1055 -0.4168 1.4546 1.4577 -1.4922 -1.4952 1.068 0.3793 1.1166 0.4268 1.5165 1.5258 -0.4027 -1.0924 -1.5016 -1.4924 -1.6426 0.845 1.6667 1.4413 1.4444 -0.0712 0.1525 1.0003 8 8 8 8 8 8 8 8 8 8 8 6 6 17 17 20 20 21 21 21 22 25 19 22 19 23 24 25 22 23 26 24 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000400000000000000000000000000000000003C7881000000000000B1F000001E02000000000D0AE19E2632C8F3081400A80325F25C008280202506200898213866D80820F2C19791862108648600C8C9873C88C08E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-oxomethyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-[(9-chloranyl-5,6,7,8-tetrahydroacridin-3-yl)carbonyl]piperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)isonipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25ClN2O3/c1-2-28-22(27)14-9-11-25(12-10-14)21(26)15-7-8-17-19(13-15)24-18-6-4-3-5-16(18)20(17)23/h7-8,13-14H,2-6,9-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRNHTKUTCDHEHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.1553704 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C4CCCCC4=N3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C4CCCCC4=N3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.1553704 28 0 0 0 0 0 0 0 1 -1