69922110 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 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 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 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 29 30 30 31 32 32 32 16 48 16 17 32 8 14 16 9 15 43 15 21 20 28 29 10 11 33 12 13 34 12 35 36 13 37 38 39 40 41 42 17 19 18 23 20 44 24 45 22 22 26 27 25 46 25 47 49 30 50 31 51 52 53 54 55 56 57 31 58 59 60 61 62 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 2 1 2 2 1 1 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 8.9962 10.7282 11.5942 9.8622 6.3981 4.666 4.666 8.9962 7.2641 8.1301 8.9962 7.2641 8.1301 10.7282 5.5321 9.8622 11.5942 5.5321 10.7282 4.666 3.8 3.8 12.4603 11.5942 12.4603 2.9061 2.9061 5.5321 3.8 2 2 12.4603 9.5331 6.7272 8.5287 7.7316 9.2082 9.6067 7.0521 6.6535 7.7316 8.5287 6.3981 6.069 10.1913 12.9972 11.5942 8.9962 12.9972 2.9132 2.9132 5.8421 6.069 5.2221 4.11 3.2631 3.49 1.4643 1.4643 12.7703 12.9972 12.1503 1.75 1.75 1.25 0.25 -1.75 -1.75 1.25 -0.25 -1.25 0.25 -1.25 -0.25 -1.75 -0.25 -1.25 1.25 0.25 -0.25 -1.25 0.25 -1.25 -0.25 -0.25 -1.75 -1.25 -1.7847 0.2847 1.75 1.75 -1.2708 -0.2292 1.75 -0.56 -0.94 0.7249 0.7249 -1.8326 -1.1423 0.3326 -0.3577 -2.225 -2.225 -2.37 0.06 -1.56 0.06 -2.37 2.37 -1.56 -2.4046 0.9046 1.2131 2.06 2.2869 2.2869 2.06 1.2131 -1.5829 0.0829 1.2131 2.06 2.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 14 14 15 17 18 19 20 21 21 22 23 24 26 27 30 15 21 17 19 18 23 20 24 22 22 26 27 25 25 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C60C1000000000000B1F400001E00100800000C2CC19E0633FEF3C81600A80326627C008288292122200998A03F6C988E26E2C4F9DB8534286CD613D8E82790C0800E00000000000210000001000000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]-(2-methoxyphenyl)carbamic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)-2-quinolinyl]amino]cyclohexyl]-(2-methoxyphenyl)carbamic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-(2-methoxyphenyl)carbamic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-(2-methoxyphenyl)carbamic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-(2-methoxyphenyl)carbamic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]-(2-methoxyphenyl)carbamic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H30N4O3/c1-28(2)22-16-24(27-20-9-5-4-8-19(20)22)26-17-12-14-18(15-13-17)29(25(30)31)21-10-6-7-11-23(21)32-3/h4-11,16-18H,12-15H2,1-3H3,(H,26,27)(H,30,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MBEKIDIIVBUTFY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)N(C4=CC=CC=C4OC)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)N(C4=CC=CC=C4OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.23179083 32 0 0 0 0 0 0 0 1 -1