70611260 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 70 71 72 73 74 75 76 77 78 79 80 8 8 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 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 1 1 1 1 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 22 22 23 24 24 25 25 26 26 27 28 28 28 29 29 30 30 31 31 31 32 32 32 33 33 34 34 35 36 36 36 37 37 37 38 38 38 39 21 31 21 23 36 78 39 79 40 80 39 40 12 15 16 11 22 23 13 14 21 17 18 41 15 42 43 16 44 45 46 47 48 49 19 50 51 20 52 53 20 24 25 29 30 28 26 54 27 55 27 56 57 32 58 59 33 60 34 61 62 63 64 65 66 67 35 68 35 69 70 37 38 71 72 73 74 75 76 77 40 1 1 2 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 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 7.0996 8.3813 9.4157 6.3099 6.743 4.1449 5.8769 5.0109 4.7988 7.6648 6.7988 3.7988 6.2988 6.2988 5.2988 5.2988 3.2152 3.2152 2.269 2.269 7.4416 7.6648 8.6496 1.403 1.403 0.5369 0.5369 9.2924 8.5309 6.7988 7.7424 10.2772 8.5309 6.7988 7.6648 5.4439 4.5779 5.4439 5.8769 5.0109 4.0805 6.1912 6.8814 6.8814 6.1912 4.7162 5.4065 5.4065 4.7162 3.7526 2.9642 2.9642 3.7526 1.403 1.403 0 0 8.7555 9.5045 9.0678 6.2619 8.2173 8.1409 7.2674 10.3849 10.8878 10.1696 9.0678 6.2619 7.6648 5.9808 4.8879 4.0409 4.2679 4.8239 5.4439 6.0639 6.8469 7.2799 3.6079 5.8257 5.2281 4.4364 11.1856 14.7214 15.2214 16.2214 13.7214 4.12 3.62 4.12 4.12 3.254 4.986 3.254 4.986 4.9247 3.3153 4.62 3.62 4.886 2.62 3.7936 5.12 3.12 4.62 3.62 3.0276 2.12 2.12 6.5918 3.2012 1.12 1.12 0.62 10.6856 11.1856 9.6856 15.2214 14.7214 3.5677 2.6434 3.0419 5.1981 5.5966 3.0419 2.6434 5.5966 5.1981 5.234 5.4916 2.7484 3.006 5.74 2.5 4.93 3.31 2.7176 2.445 2.43 2.43 6.1932 7.0667 6.9903 2.5907 3.3089 3.8118 0.81 0.81 0 10.3756 11.7225 11.4956 10.6486 9.6856 9.0656 9.6856 10.8756 15.0314 14.9114 8 8 8 8 8 8 8 8 8 8 8 8 19 19 20 22 22 24 25 26 29 30 33 34 20 24 25 29 30 26 27 27 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 676 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C000000000000000000000000000001800000003C6080000000000060014000001E00000800000CBCE1980632C883000600880225D25802820000210200088801C864880B3032C0D1B1852008648400D9C8073480800E80000000001000000000000000200000200008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-indan-2-yl-4-(N-propanoylanilino)piperidine-4-carboxylate;oxalic acid;propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydro-1H-inden-2-yl)-4-[N-(1-oxopropyl)anilino]-4-piperidinecarboxylic acid methyl ester;oxalic acid;2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-(2,3-dihydro-1<I>H</I>-inden-2-yl)-4-(<I>N</I>-propanoylanilino)piperidine-4-carboxylate;oxalic acid;propan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-(2,3-dihydro-1H-inden-2-yl)-4-(N-propanoylanilino)piperidine-4-carboxylate;oxalic acid;propan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethanedioic acid;methyl 1-(2,3-dihydro-1H-inden-2-yl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate;propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-indan-2-yl-4-(N-propionylanilino)isonipecotic acid methyl ester;oxalic acid;propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30N2O3.C3H8O.C2H2O4/c1-3-23(28)27(21-11-5-4-6-12-21)25(24(29)30-2)13-15-26(16-14-25)22-17-19-9-7-8-10-20(19)18-22;1-3(2)4;3-1(4)2(5)6/h4-12,22H,3,13-18H2,1-2H3;3-4H,1-2H3;(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZRXOHLWNWUTQIL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.27846624 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H40N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)C3CC4=CC=CC=C4C3)C(=O)OC.CC(C)O.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)C3CC4=CC=CC=C4C3)C(=O)OC.CC(C)O.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.27846624 40 0 0 0 0 0 0 0 3 -1