58808395 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 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 33 33 33 14 15 32 33 9 15 44 14 16 45 18 24 52 23 29 9 10 14 34 11 35 12 36 37 13 38 39 13 40 41 42 43 17 18 46 47 19 20 48 49 21 50 22 51 23 25 23 53 26 27 28 54 30 55 31 56 29 57 58 32 59 32 60 61 62 63 2 2 1 1 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 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 8 9 10 14 34 1 1 9 4 11 8 35 2 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 8.0622 9.7942 2 8.9282 6.3301 5.4641 13.2862 7.1962 8.0622 6.3301 8.0622 6.3301 7.1962 7.1962 9.7942 6.3301 10.6603 5.4641 11.5263 10.6603 12.3923 11.5263 12.3923 4.5981 13.2862 3.732 4.5981 14.1923 14.1923 2.866 3.732 2.866 2 6.6592 8.0622 5.7196 6.1181 8.6728 8.2742 6.1181 5.7196 7.5947 6.7976 8.9282 5.7932 6.5422 6.9407 5.252 4.8535 11.5263 10.1233 6.001 11.5263 13.2791 3.732 5.135 14.7281 14.7281 2.3291 3.732 1.38 2 2.62 1 4 -3.5 2.5 1 -1.5 0.9653 2.5 3 3 4 4 4.5 1.5 3 0 2.5 -0.5 3 1.5 2.5 1 1.5 -2 3.0347 -1.5 -3 2.5208 1.4792 -2 -3.5 -3 -4.5 2.19 2.38 3.1077 2.4174 3.8923 4.5826 4.5826 3.8923 4.975 4.975 1.88 1.31 -0.5826 0.1077 0.0826 -0.6077 3.62 1.19 -1.81 0.38 3.6546 -0.88 -3.31 2.8329 1.1671 -1.69 -4.12 -4.5 -5.12 -4.5 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 17 17 19 20 21 21 22 24 24 25 26 27 28 30 31 23 29 14 4 19 20 21 22 23 25 23 26 27 28 30 31 29 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 637 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000D2CC19E063EC6F2C81400A8033577540082882035222008D8A13E6CD80C66FAC4F59B94312864D611C8E987B8C9C09E08400200000200001080040000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1S,2R)-2-[[2-(4-methoxyanilino)ethylamino]-oxomethyl]cyclohexyl]-6-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(1<I>S</I>,2<I>R</I>)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1S,2R)-2-[2-[(4-methoxyphenyl)amino]ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1S,2R)-2-[2-(p-anisidino)ethylcarbamoyl]cyclohexyl]quinoline-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H30N4O3/c1-33-21-11-9-20(10-12-21)27-15-16-29-26(32)22-6-2-3-7-24(22)30-25(31)19-8-13-23-18(17-19)5-4-14-28-23/h4-5,8-14,17,22,24,27H,2-3,6-7,15-16H2,1H3,(H,29,32)(H,30,31)/t22-,24+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KUIOOCLQQZOXOD-VWNXMTODSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)NCCNC(=O)C2CCCCC2NC(=O)C3=CC4=C(C=C3)N=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)NCCNC(=O)[C@@H]2CCCC[C@@H]2NC(=O)C3=CC4=C(C=C3)N=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.23179083 33 2 2 0 0 0 0 0 1 -1