75582118 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 17 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 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 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 18 20 20 21 22 22 23 23 24 25 25 26 27 27 28 28 29 30 30 31 31 32 32 34 34 36 36 36 37 37 37 35 16 54 16 19 26 36 33 37 13 19 48 18 20 21 17 18 24 29 12 13 38 39 14 15 40 16 41 42 43 44 45 46 47 19 21 22 23 25 49 26 27 24 28 31 29 50 30 32 51 34 52 53 33 55 35 56 33 57 35 58 59 60 61 62 63 64 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 13 7 11 16 41 3 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 2.3155 4.3958 5.9781 3.7634 8.141 10.4589 5.1646 5.8457 6.3457 5.8457 3.5823 2.9945 4.5768 2 3.4013 4.9836 5.3457 6.6547 4.7579 5.8457 5.0366 7.6057 4.9796 4.9796 6.7117 8.3489 7.8136 4.0857 6.7117 9.2999 4.0857 8.7647 9.5078 3.1796 3.1796 8.8841 11.2021 3.025 3.7532 3.6111 5.1934 1.9352 1.3834 2.0648 3.9677 3.6534 2.8349 5.7812 4.447 7.2486 7.3529 4.0929 7.2486 4.648 9.7607 4.0929 8.8936 2.6439 9.299 9.3449 8.4692 11.6169 11.6628 10.7872 -4.6865 4.1306 3.4261 0.581 0.2637 -2.3106 1.599 -1.6624 -0.1235 -4.6624 2.3035 3.1126 2.4081 3.008 4.0261 3.3216 -0.1235 -1.0746 0.6855 -2.6624 -1.0746 -1.3836 -3.1624 -4.1624 -3.1624 -0.7145 -2.3617 -2.6277 -4.1624 -1.0235 -4.697 -2.6708 -2.0016 -3.1415 -4.1832 0.9328 -1.6415 2.0317 1.7076 3.1774 2.4729 3.6246 2.9432 2.3914 3.7739 4.5925 4.2783 1.6638 -1.2662 -2.8524 -2.7766 -2.0077 -4.4724 4.697 -0.6086 -5.317 -3.2772 -2.8295 0.4721 1.3477 1.3936 -2.1023 -1.2266 -1.1808 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 13 17 20 20 22 22 23 23 24 25 26 27 28 30 31 32 34 18 21 17 18 24 29 11 21 23 25 26 27 24 28 31 29 30 32 34 33 35 33 35 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 788 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000400000000000000000000000001600000003C6080000000000000B1FC00001E02100800000D2EC19F263FDEF7CC1600A80337F77C0082882D3737A009D8A1BE7ED88E6FFAC5FBFB9474A86FD617D8E8E798F0AE0E24000008020A00004800001004140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(7-chloro-4-quinolyl)-2-(2,4-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[1-(7-chloro-4-quinolinyl)-2-(2,4-dimethoxyphenyl)-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(7-chloroquinolin-4-yl)-2-(2,4-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(7-chloroquinolin-4-yl)-2-(2,4-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(7-chloranylquinolin-4-yl)-2-(2,4-dimethoxyphenyl)imidazol-4-yl]carbonylamino]-4-methyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(7-chloro-4-quinolyl)-2-(2,4-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H27ClN4O5/c1-15(2)11-21(27(34)35)31-26(33)22-14-32(23-9-10-29-20-12-16(28)5-7-18(20)23)25(30-22)19-8-6-17(36-3)13-24(19)37-4/h5-10,12-15,21H,11H2,1-4H3,(H,31,33)(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MSSVRMZTTHGMIT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.1669977 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H27ClN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=C(C=C2)OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=C(C=C2)OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.1669977 37 1 0 1 0 0 0 0 1 -1