69923890 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 69 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 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 19 19 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 28 29 29 30 30 31 31 32 33 33 33 34 34 34 17 28 34 9 15 47 14 17 48 15 19 17 23 50 18 24 25 10 11 14 35 12 13 36 12 37 38 13 39 40 41 42 43 44 45 46 16 18 49 20 20 21 22 26 51 27 52 28 29 53 54 55 56 57 58 27 59 60 31 30 61 32 33 32 62 63 64 65 66 67 68 69 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 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 11.5942 14.1923 6.3981 10.7282 4.666 12.4603 4.666 8.9962 7.2641 8.9962 8.1301 8.1301 7.2641 9.8622 5.5321 5.5321 11.5942 4.666 3.8 3.8 2.9061 2.9061 13.3263 5.5321 3.8 2 2 14.1923 13.3263 14.1923 15.0583 15.0583 14.1923 15.0583 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 10.7282 6.069 12.4603 2.9132 2.9132 5.8421 6.069 5.2221 4.11 3.2631 3.49 1.4643 1.4643 12.7894 15.5953 15.5953 14.8123 14.1923 13.5723 14.7483 15.5953 15.3683 1.06 -1.44 -1.94 -0.44 -1.94 -0.44 1.06 -0.44 -1.44 -1.44 0.06 -1.94 -0.44 0.06 -1.44 -0.44 0.06 0.06 -1.44 -0.44 -1.9747 0.0947 0.06 1.56 1.56 -1.4608 -0.4192 -0.44 1.06 1.56 0.06 1.06 2.56 -1.94 -0.75 -1.13 -2.0226 -1.3323 0.5349 0.5349 -2.415 -2.415 0.1426 -0.5477 0.5349 0.5349 -2.56 -1.06 -0.13 -1.06 -2.5946 0.7146 1.0231 1.87 2.0969 2.0969 1.87 1.0231 -1.7729 -0.1071 1.37 -0.25 1.37 2.56 3.18 2.56 -2.4769 -2.25 -1.4031 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 15 16 18 19 19 20 21 22 23 23 26 28 29 30 31 15 19 16 18 20 20 21 22 26 27 28 29 27 31 30 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 639 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000D2CC19E0633F6F3C81400A803266274008288292122200998A03F6C988E26E2C4F9DB8534286CD613D8E82790C0800E20000040000210005000008000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methyl-phenyl)urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[[4-(dimethylamino)-2-quinolinyl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methylphenyl)urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methylphenyl)urea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methylphenyl)urea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methyl-phenyl)urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]methyl]-3-(2-methoxy-5-methyl-phenyl)urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H35N5O2/c1-18-9-14-25(34-4)23(15-18)31-27(33)28-17-19-10-12-20(13-11-19)29-26-16-24(32(2)3)21-7-5-6-8-22(21)30-26/h5-9,14-16,19-20H,10-13,17H2,1-4H3,(H,29,30)(H2,28,31,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DWUMJHFCVJSHRS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.27907538 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H35N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)OC)NC(=O)NCC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)OC)NC(=O)NCC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.27907538 34 0 0 0 0 0 0 0 1 -1