60162472 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 17 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 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 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 24 24 25 25 25 26 27 27 28 28 28 29 29 30 30 31 31 32 33 33 33 34 34 35 35 36 36 37 37 38 39 39 39 40 40 26 22 23 41 80 42 81 41 42 12 13 18 16 19 61 17 22 24 23 25 62 14 16 43 17 20 21 15 44 45 19 23 46 47 48 49 50 22 51 52 53 54 55 56 57 58 59 60 26 27 28 29 63 30 31 64 33 65 66 34 35 32 67 32 68 69 70 71 72 36 73 37 74 38 75 38 76 77 40 41 78 42 79 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 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 12 8 16 14 43 2 1 15 14 19 23 46 1 1 25 11 29 28 63 2 1 39 41 78 40 79 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 14.0031 14.0031 9.673 4.8671 0.5369 4.001 1.403 12.2711 13.1371 12.2711 10.539 12.2711 11.405 11.405 11.405 13.1371 11.405 13.1371 12.2711 10.405 10.905 13.1371 10.539 12.2711 9.673 13.1371 11.405 8.807 9.673 13.1371 11.405 12.2711 7.9409 8.807 10.539 8.807 10.539 9.673 3.135 2.269 4.001 1.403 12.808 11.193 10.7945 11.405 13.7477 13.3491 11.193 10.7945 13.3491 13.7477 11.8725 12.6696 10.405 9.785 10.405 10.3681 10.595 11.442 13.674 11.0759 9.673 10.8681 9.2055 8.4084 13.674 10.8681 12.2711 7.6309 7.404 8.2509 8.27 11.0759 8.27 11.0759 9.673 3.135 2.269 5.404 0 11.12 10.12 5.62 6.62 7.12 8.12 5.62 8.12 5.62 10.12 4.12 7.12 8.62 6.62 5.62 6.62 9.62 8.62 5.12 8.62 7.754 9.62 5.12 11.12 3.62 11.62 11.62 4.12 2.62 12.62 12.62 13.12 3.62 2.12 2.12 1.12 1.12 0.62 6.62 7.12 7.12 6.62 7.43 7.2026 6.5123 5 6.5123 7.2026 10.2026 9.5123 8.0374 8.7277 4.645 4.645 9.24 8.62 8 8.064 7.217 7.444 5.31 3.81 4.24 11.31 4.595 4.595 12.93 12.93 13.74 4.1569 3.31 3.0831 2.43 2.43 0.81 0.81 0 6 7.74 6.93 6.81 5 5 8 8 5 8 8 8 8 8 8 8 8 8 8 12 15 24 24 25 26 27 29 29 30 31 34 35 36 37 8 23 26 27 11 30 31 34 35 32 32 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000400000000000000000000000000000000003C7881000000000000014000001E02100800000DAAC1982432C883C00200880225D258008200002107000888818866C808643AC1D3B1D43008609600C8D9871C81800E00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-[(1R)-1-phenylpropyl]piperidine-3-carboxamide;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-butenedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[(1R)-1-phenylpropyl]-3-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<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>-[(1<I>R</I>)-1-phenylpropyl]piperidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylpropyl]piperidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-[(1R)-1-phenylpropyl]piperidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]-N-[(1R)-1-phenylpropyl]nipecotamide;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H35ClN4O2.C4H4O4/c1-4-23(19-10-6-5-7-11-19)30-26(34)20-14-21(16-29-15-20)32-17-25(33)31(18-27(32,2)3)24-13-9-8-12-22(24)28;5-3(6)1-2-4(7)8/h5-13,20-21,23,29H,4,14-18H2,1-3H3,(H,30,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21+,23+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RLWKZSHNMHIYQL-GIUXUWTDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.2558127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H39ClN4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)NC(=O)C2CC(CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C1=CC=CC=C1)NC(=O)[C@H]2C[C@H](CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.2558127 42 3 3 0 1 1 0 0 2 -1