71531363 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 17 8 8 8 8 8 8 8 7 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 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 2 3 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 14 15 15 15 16 16 16 17 17 19 19 20 20 21 21 21 22 22 22 23 23 23 26 26 27 27 27 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 36 36 36 37 37 37 38 38 28 18 24 25 39 78 40 79 39 40 13 18 21 17 20 53 19 24 26 25 27 60 19 22 23 15 17 18 41 16 42 43 20 25 44 45 46 47 48 49 50 24 51 52 54 55 56 57 58 59 28 29 30 61 62 32 33 63 31 64 65 35 36 66 34 67 34 68 69 70 71 72 73 74 75 38 39 76 40 77 1 2 2 2 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 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 14 15 18 17 41 2 1 16 15 20 25 44 1 1 37 39 76 38 77 40 2 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 11.6221 9.024 11.6221 10.756 0.5369 4.8671 1.403 4.001 9.89 12.4881 9.89 12.4881 9.024 10.756 10.756 11.6221 11.6221 9.89 9.024 12.4881 10.756 8.024 8.524 10.756 11.6221 9.89 12.4881 10.756 9.024 13.3541 13.3541 10.756 9.024 9.89 14.2202 12.4881 2.269 3.135 1.403 4.001 10.756 10.1455 10.544 12.159 12.0206 11.2235 8.812 8.4134 12.7002 13.0987 10.9681 11.3666 13.025 8.024 7.404 8.024 7.9871 8.214 9.0609 13.025 11.8775 12.276 8.4871 13.9647 13.5662 13.3541 11.293 8.4871 9.89 13.9102 14.7571 14.5302 12.1781 11.9512 12.7981 2.269 3.135 0 5.404 11.0369 6.5369 10.0369 3.5369 7.0785 6.5785 5.5785 8.0785 8.0369 6.5369 10.0369 3.5369 8.5369 6.5369 5.5369 5.0369 7.0369 7.0369 9.5369 5.5369 8.5369 8.5369 7.6709 9.5369 4.0369 11.0369 2.5369 11.5369 11.5369 2.0369 1.0369 12.5369 12.5369 13.0369 0.5369 0.5369 7.0785 6.5785 6.5785 7.0785 7.1569 5.6446 4.9543 4.7269 7.5119 7.5119 10.1195 9.4293 4.9543 5.6446 7.9543 8.6446 6.8469 9.1569 8.5369 7.9169 7.9809 7.134 7.3609 3.8469 2.6446 1.9543 11.2269 1.9293 2.6196 0.4169 12.8469 12.8469 13.6569 0 0.2269 1.0739 1.0739 0.2269 0 7.6985 5.9585 6.7685 6.8885 5 5 8 8 8 8 8 8 14 16 26 26 28 29 32 33 18 25 28 29 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 818 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000400000000000000000000000000000000003C5880000000000000010000001E02100800000D8AC1902432C883C00200880025D258008200002107000888818866C808643AC1D3B1D43008609600C8D9871803000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazine-1-carbonyl]-N-isopentyl-piperidine-3-carboxamide;fumaric acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioic acid;(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-oxomethyl]-N-(3-methylbutyl)-3-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioic acid;(3<I>S</I>,5<I>R</I>)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carbonyl]-<I>N</I>-(3-methylbutyl)piperidine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carbonyl]-N-(3-methylbutyl)piperidine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]carbonyl-N-(3-methylbutyl)piperidine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazine-1-carbonyl]-N-isoamyl-nipecotamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H35ClN4O3.C4H4O4/c1-16(2)9-10-27-22(31)17-11-18(13-26-12-17)23(32)29-14-21(30)28(15-24(29,3)4)20-8-6-5-7-19(20)25;5-3(6)1-2-4(7)8/h5-8,16-18,26H,9-15H2,1-4H3,(H,27,31);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OVUOQMNTAWGHIB-VYJUCJBKSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.2507273 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H39ClN4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 579.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCNC(=O)C1CC(CNC1)C(=O)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)C(=O)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.2507273 40 2 2 0 1 1 0 0 2 -1