44551653 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 17 8 8 7 7 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 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 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 25 26 26 26 27 27 28 29 29 29 30 30 30 31 33 33 34 68 18 31 13 14 18 27 29 30 22 31 59 32 33 66 32 34 35 11 12 15 36 13 37 38 14 39 40 41 42 43 44 16 19 17 45 20 22 27 25 46 21 28 23 47 48 25 24 49 50 26 51 52 53 28 54 55 56 57 58 60 61 62 63 64 65 32 34 35 67 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 2 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 6.3175 12.232 4.4378 10.4999 12.232 5.3038 2.6582 3.4672 0 8.7679 9.6339 8.7679 10.4999 9.6339 7.9018 7.9018 7.0358 11.3659 7.0358 7.0358 7.9018 6.1698 7.9018 7.0358 6.1698 6.1698 11.3659 6.1698 12.232 13.098 4.4378 3.5717 1.989 2.489 0.9945 8.2309 10.0324 9.2354 8.1573 8.5558 11.1105 10.712 9.2354 10.0324 8.4388 7.0358 8.1139 8.5124 8.5124 8.1139 7.4344 6.6373 5.6329 5.9577 5.5592 10.7554 11.1539 5.6329 5.3038 11.612 12.232 12.852 13.408 13.6349 12.788 2.5293 2.2369 7.3175 0 6.12 7.62 6.12 4.12 9.12 8.7133 10.1145 9.2474 7.12 7.62 6.12 7.12 5.62 7.62 8.62 9.12 5.62 7.12 10.12 10.62 8.62 11.62 12.12 7.62 11.62 4.62 10.62 3.12 4.62 8.62 9.12 9.4564 10.3224 9.3519 6.81 8.095 8.095 6.2277 5.5374 7.0123 7.7026 5.145 5.145 8.93 6.5 10.0374 10.7277 11.5123 12.2026 12.5949 12.5949 7.31 12.2026 11.5123 4.7277 4.0374 10.31 9.74 3.12 2.5 3.12 4.0831 4.93 5.1569 8.1068 10.8888 0 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 15 15 16 17 19 22 33 32 33 32 34 16 19 17 22 25 25 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 809 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000400000000000000000000000001600000003C408000000000000001C000001E00100000000D08C19F043FD097C99000B80737777400A2802DB312A009D900B8748888E822C099B1942008689602C8C8271080C00E88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]-4-piperidyl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyano-N-[2-(1-cyclohexenyl)-4-[1-[2-(dimethylamino)-1-oxoethyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyano-<I>N</I>-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1<I>H</I>-imidazole-2-carboxamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)ethanoyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]-4-piperidyl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H32N6O2.ClH/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25;/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MVPKLZHNOLVZAU-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.2353520 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H33ClN6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC(=O)C3=NC=C(N3)C#N)C4=CCCCC4.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC(=O)C3=NC=C(N3)C#N)C4=CCCCC4.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.2353520 35 0 0 0 0 0 0 0 2 -1