60162471 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 81 82 83 84 85 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 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 1 1 2 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 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 35 35 36 36 37 37 38 39 39 39 40 40 34 31 32 23 26 41 84 42 85 41 42 13 14 21 17 20 56 18 26 33 19 23 63 15 17 43 18 24 25 16 44 45 20 23 46 47 48 49 50 22 29 30 51 52 26 53 54 27 28 55 57 58 59 60 61 62 31 64 65 32 66 67 68 69 70 71 72 73 74 75 76 77 34 35 36 37 78 38 79 38 80 81 40 41 82 42 83 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 13 9 17 15 43 2 1 16 15 20 23 46 1 1 39 41 82 40 83 42 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 80 81 82 83 84 85 14.9428 8.0146 10.6127 14.9428 4.8671 0.5369 4.001 1.403 13.2107 14.0768 13.2107 11.4787 13.2107 12.3447 12.3447 12.3447 14.0768 12.3447 10.6127 13.2107 14.0768 9.7466 11.4787 11.3447 11.8447 14.0768 8.8806 9.7466 11.1127 10.1127 8.0146 8.8806 13.2107 14.0768 12.3447 14.0768 12.3447 13.2107 3.135 2.269 4.001 1.403 12.6738 12.1327 11.7341 11.8078 14.6873 14.2888 12.1327 11.7341 12.8122 13.6093 14.2888 14.6873 9.7466 14.6137 11.3447 10.7247 11.3447 11.3078 11.5347 12.3816 12.0156 9.2791 8.4821 9.9587 10.3572 10.5757 11.4227 11.6496 10.6496 9.8026 9.5757 7.8025 7.404 8.4821 9.2791 11.8078 14.6137 11.8078 13.2107 3.135 2.269 5.404 0 9.975 0.9749 4.475 8.975 6.0475 6.5475 7.5475 5.0475 6.975 4.475 8.975 2.975 5.975 7.475 5.475 4.475 5.475 8.475 2.475 3.975 7.475 1.975 3.975 7.475 6.6089 8.475 2.475 0.9749 1.6089 3.341 1.975 0.4749 9.975 10.4749 10.4749 11.4749 11.4749 11.9749 6.0475 6.5475 6.5475 6.0475 6.285 6.0576 5.3673 4.785 5.3673 6.0576 9.0576 8.3673 3.5 3.5 6.8923 7.5826 2.595 4.165 8.095 7.475 6.855 6.9189 6.072 6.2989 2.665 2.9499 2.9499 0.3923 1.0826 1.2989 1.072 1.9189 3.651 3.8779 3.031 2.5576 1.8673 0 0 10.1649 11.7849 11.7849 12.5949 5.4275 7.1675 6.3575 6.2375 5 5 8 8 8 8 8 8 13 16 33 33 34 35 36 37 9 23 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 859 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000400000000000000000000000000000000003C5891000000000000010000001E02100800000DAAE1902632C883C00600880025D258008200002107000888818866C808643AC1D3B1D63008649600C8D987BC01000E80000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-(1-methyl-1-tetrahydropyran-4-yl-ethyl)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]-N-[2-(4-oxanyl)propan-2-yl]-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-oxopiperazin-1-yl]-<I>N</I>-[2-(oxan-4-yl)propan-2-yl]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-oxopiperazin-1-yl]-N-[2-(oxan-4-yl)propan-2-yl]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]-N-[2-(oxan-4-yl)propan-2-yl]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-piperazino]-N-(1-methyl-1-tetrahydropyran-4-yl-ethyl)nipecotamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H39ClN4O3.C4H4O4/c1-25(2)17-30(22-8-6-5-7-21(22)27)23(32)16-31(25)20-13-18(14-28-15-20)24(33)29-26(3,4)19-9-11-34-12-10-19;5-3(6)1-2-4(7)8/h5-8,18-20,28H,9-17H2,1-4H3,(H,29,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,20+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AWVCOJJWHYZGTF-FBQZCPRFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.2820274 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H43ClN4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 607.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CN(C(=O)CN1C2CC(CNC2)C(=O)NC(C)(C)C3CCOCC3)C4=CC=CC=C4Cl)C.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CN(C(=O)CN1[C@@H]2C[C@@H](CNC2)C(=O)NC(C)(C)C3CCOCC3)C4=CC=CC=C4Cl)C.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.2820274 42 2 2 0 1 1 0 0 2 -1