50913995 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 17 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 21 21 21 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 30 31 31 32 32 33 33 34 30 20 26 11 17 23 8 20 49 18 19 59 22 26 29 9 10 12 15 35 36 16 37 38 14 18 39 21 40 41 14 19 20 42 43 44 16 45 46 47 48 22 24 25 50 51 52 53 27 28 54 55 56 26 57 58 60 61 62 63 64 65 66 67 68 69 70 71 30 31 32 33 72 34 73 34 74 75 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 1 1 1 1 2 2 1 1 1 1 2 1 1 11 4 18 14 39 2 1 13 14 19 20 42 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 7.9128 3.5827 7.9128 6.1808 4.4487 7.0468 6.1808 3.5827 3.0827 2.9136 6.1808 4.3258 5.3147 5.3147 2.1045 2 5.3147 7.0468 6.1808 4.4487 4.1179 5.3147 7.0468 4.3147 4.8147 7.0468 4.861 3.1668 6.1808 7.0468 5.3147 7.0468 5.3147 6.1808 3.6491 2.8911 2.6035 3.4151 6.7177 4.9007 4.6544 4.7778 5.1027 4.7042 2.0397 1.4845 1.3936 1.8084 4.9856 7.6574 7.2588 5.7822 6.5793 4.7076 5.1027 4.7042 7.2588 7.6574 7.5837 4.3147 3.6947 4.3147 4.2778 4.5047 5.3517 4.4462 5.3218 5.2759 2.9753 2.5772 3.3584 4.7778 7.5837 4.7778 6.1808 3.9082 -1.5918 2.9082 0.9082 -3.0918 -1.5918 2.9082 -3.5918 -2.7258 -4.3349 -0.0918 -4.2609 -1.5918 -0.5918 -2.9337 -3.9282 1.4082 -0.5918 -2.0918 -2.0918 -5.2391 2.4082 1.4082 1.4082 0.5422 2.4082 -5.9082 -5.5481 3.9082 4.4082 4.4082 5.4082 5.4082 5.9082 -2.4736 -2.1361 -4.8719 -4.6994 0.2182 -4.4932 -3.7351 -1.2818 -0.0092 -0.6995 -2.3171 -2.9337 -3.7993 -4.5179 -3.4018 -0.6995 -0.0092 -2.5667 -2.5667 -5.0475 2.9908 2.3005 0.8256 1.5159 -1.9018 2.0282 1.4082 0.7882 0.8522 0.0052 0.2322 -6.369 -6.3231 -5.4474 -4.9584 -5.7397 -6.1377 4.0982 5.7182 5.7182 6.5282 5 5 8 8 8 8 8 8 11 13 29 29 30 31 32 33 4 20 30 31 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 736 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000400000000000000000000000001800000003C5880000000000000010000001E02100000000DAAC1902432C083C0000088002552500082000021070008888188668808603AC1D3B1D42008609600C8C8071C81C00E00000000000000100000000000000020000000000000 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-(1-isobutylcyclopentyl)piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[1-(2-methylpropyl)cyclopentyl]-3-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>,5<I>R</I>)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-<I>N</I>-[1-(2-methylpropyl)cyclopentyl]piperidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[1-(2-methylpropyl)cyclopentyl]piperidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-[1-(2-methylpropyl)cyclopentyl]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-(1-isobutylcyclopentyl)nipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H41ClN4O2/c1-19(2)14-27(11-7-8-12-27)30-25(34)20-13-21(16-29-15-20)32-17-24(33)31(18-26(32,3)4)23-10-6-5-9-22(23)28/h5-6,9-10,19-21,29H,7-8,11-18H2,1-4H3,(H,30,34)/t20-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MJOMDQLNCAEJSZ-LEWJYISDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.2918043 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H41ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1(CCCC1)NC(=O)C2CC(CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1(CCCC1)NC(=O)[C@H]2C[C@H](CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.2918043 34 2 2 0 0 0 0 0 1 -1