16274573 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 17 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 8 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 25 25 26 26 28 28 28 19 8 8 9 10 13 11 12 15 14 17 18 16 17 27 11 29 30 12 31 32 33 34 35 36 14 37 38 16 19 20 21 22 23 39 25 26 40 41 42 43 24 44 24 28 45 27 46 27 47 48 49 50 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 10.1262 13.0152 13.3723 6.8335 8.7905 4.5981 5.5443 12.7045 7.5013 7.1441 8.4798 8.1226 5.855 5.5443 9.769 6.1279 4.5981 3.732 10.4368 10.0796 7.1279 3.732 2.866 2.866 11.4153 11.0582 11.726 2 6.975 7.7326 7.1236 6.5303 8.5004 9.0936 8.649 7.8914 5.8344 5.2411 3.732 9.6656 7.1279 7.7479 7.1279 3.732 2.3291 11.8294 11.2508 2.31 1.4631 1.69 -0.6893 2.5746 0.8798 0.3868 0.7993 -1.0747 -2.3794 1.6241 -0.3575 1.3373 -0.1513 1.5436 0.1806 -0.7699 1.0055 -1.5747 -2.0746 -0.5747 0.2612 1.956 -1.5747 -2.5746 -1.0747 -2.0746 0.4674 2.1622 1.4179 -0.5747 -0.6851 -0.9327 1.957 1.4247 -0.7709 -0.2386 1.8712 2.1188 0.8003 0.268 0.0453 2.4175 -2.1947 -1.5747 -0.9547 -3.1947 -2.3846 0.0059 2.7515 -0.0377 -0.2647 -1.1116 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 7 7 14 15 15 17 18 19 20 22 23 25 26 14 17 18 16 17 16 19 20 22 23 25 26 24 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 553 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000003C588000000000005801F000001C02040000000C0AC11F243FF09F1C5800A1033667670082802D3117A029D82038769A8868E2C1DB91D42008688002C8C8271000000C00008000020000100001000004000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(2-chloro-4-nitro-phenyl)piperazin-1-yl]methyl]-2,6-dimethyl-imidazo[1,2-a]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(2-chloro-4-nitrophenyl)-1-piperazinyl]methyl]-2,6-dimethylimidazo[1,2-a]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methyl]-2,6-dimethylimidazo[1,2-a]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methyl]-2,6-dimethylimidazo[1,2-a]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]methyl]-2,6-dimethyl-imidazo[1,2-a]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[4-(2-chloro-4-nitro-phenyl)piperazino]methyl]-2,6-dimethyl-imidazo[1,2-a]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22ClN5O2/c1-14-3-6-20-22-15(2)19(25(20)12-14)13-23-7-9-24(10-8-23)18-5-4-16(26(27)28)11-17(18)21/h3-6,11-12H,7-10,13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QFLUQYAIJIBTFH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.1462027 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN2C(=NC(=C2CN3CCN(CC3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl)C)C=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN2C(=NC(=C2CN3CCN(CC3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl)C)C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.1462027 28 0 0 0 0 0 0 0 1 -1