69925015 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 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 18 18 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 29 29 30 30 30 31 31 32 33 33 33 17 51 17 20 33 9 15 46 14 16 17 15 22 19 29 30 10 11 14 34 12 13 35 12 36 37 13 38 39 40 41 42 43 44 45 18 20 21 19 47 23 24 25 48 23 26 27 28 49 28 50 31 52 32 53 54 55 56 57 58 59 60 32 61 62 63 64 65 1 1 2 1 1 1 1 1 1 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 1 2 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 11.5942 9.8622 12.4603 6.3981 10.7282 4.666 4.666 8.9962 7.2641 8.9962 8.1301 8.1301 7.2641 9.8622 5.5321 11.5942 10.7282 5.5321 4.666 12.4603 11.5942 3.8 3.8 13.3263 12.4603 2.9061 2.9061 13.3263 5.5321 3.8 2 2 13.3263 9.5331 6.7272 9.2082 9.6067 8.5287 7.7316 7.7316 8.5287 7.0521 6.6535 10.2607 9.4637 6.3981 6.069 11.0573 13.8632 12.4603 11.5942 2.9132 2.9132 13.8632 5.8421 6.069 5.2221 4.11 3.2631 3.49 1.4643 1.4643 13.0163 13.8632 13.6363 -1.44 -1.44 -0.94 -1.44 0.06 -1.44 1.56 0.06 -0.94 -0.94 0.56 -1.44 0.06 0.56 -0.94 0.56 -0.94 0.06 0.56 0.06 1.56 -0.94 0.06 0.56 2.06 -1.4747 0.5947 1.56 2.06 2.06 -0.9608 0.0808 -1.44 -0.25 -0.63 -1.5226 -0.8323 1.035 1.035 -1.915 -1.915 0.6426 -0.0477 1.035 1.035 -2.06 0.37 1.87 0.25 2.68 -2.06 -2.0946 1.2146 1.87 1.5231 2.37 2.5969 2.5969 2.37 1.5231 -1.2729 0.3929 -1.9769 -1.75 -0.9031 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 15 16 16 18 19 20 21 22 22 23 24 25 26 27 31 15 22 18 20 21 19 23 24 25 23 26 27 28 28 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 625 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000000000000003C60C1000000000000B1F400001E00100800000D2CC19E0633FEF3C81600A80326627C008288292122200998A03F6C988E26E2C4F9DB8534286CD613D8E82790C0800E00000000000210001000000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(dimethylamino)-2-quinolinyl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]methyl-(2-methoxyphenyl)carbamic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H32N4O3/c1-29(2)23-16-25(28-21-9-5-4-8-20(21)23)27-19-14-12-18(13-15-19)17-30(26(31)32)22-10-6-7-11-24(22)33-3/h4-11,16,18-19H,12-15,17H2,1-3H3,(H,27,28)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PRPROCHYVCRIMD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.24744090 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H32N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)CN(C4=CC=CC=C4OC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)CN(C4=CC=CC=C4OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.24744090 33 0 0 0 0 0 0 0 1 -1