69249309 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 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 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 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 15 15 17 18 18 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 26 27 27 28 28 29 30 30 31 16 7 13 39 11 17 16 18 20 19 21 50 29 31 8 11 32 9 33 34 10 35 36 12 37 38 12 14 16 40 41 15 42 17 43 44 19 22 24 45 46 47 23 48 49 25 51 27 52 53 26 54 26 55 56 28 29 30 57 58 31 59 60 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 7 2 8 11 32 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 9.7942 9.7942 11.5542 8.0622 6.3301 2.866 9.7942 8.9282 8.9282 9.7942 10.6603 10.6603 8.9282 11.5542 12.4603 8.9282 12.4603 8.0622 7.1962 7.1962 5.4641 8.9282 4.5981 7.1962 8.9282 8.0622 3.732 2.866 3.732 2 2 9.2573 8.3176 8.7162 8.7162 8.3176 10.1928 9.3957 10.3312 8.7162 8.3176 11.547 12.996 12.996 7.5062 6.6592 6.8862 5.0656 5.8626 6.3301 9.4651 4.9966 4.1996 6.6592 9.4651 8.0622 2.866 4.269 1.4631 1.4631 -1.0173 0.9827 1.948 -1.0173 -2.0173 -4.0173 1.9827 2.4827 3.4827 3.9827 2.4827 3.4827 0.4827 4.0173 3.5035 -0.5173 2.4618 -2.0173 -2.5173 -0.5173 -2.5173 -2.5173 -2.0173 -3.5173 -3.5173 -4.0173 -2.5173 -2.0173 -3.5173 -2.5173 -3.5173 1.6727 2.5903 1.9001 4.0653 3.375 4.4576 4.4576 0.6727 1.0653 0.375 4.6373 3.8156 2.1498 0.0196 -0.2073 -1.0543 -2.9923 -2.9923 -1.3973 -2.2073 -1.5424 -1.5424 -3.8273 -3.8273 -4.6373 -1.3973 -3.8273 -2.2073 -3.8273 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 11 12 14 15 18 18 19 22 24 25 27 27 28 30 11 17 29 31 2 12 14 15 17 19 22 24 25 26 26 28 29 30 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 558 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 2 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 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F000001E00100000000C28C19E043EC093C81000A8033577540082802031022008D8A0B874980860E2C091B1942008609600C8C8071080800E00000000000000200000008000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-N-[2-[2-(3-pyridyl)ethylamino]phenyl]-2-(5,6,7,8-tetrahydroquinolin-8-ylamino)acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-N-[2-[2-(3-pyridinyl)ethylamino]phenyl]-2-(5,6,7,8-tetrahydroquinolin-8-ylamino)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-methyl-<I>N</I>-[2-(2-pyridin-3-ylethylamino)phenyl]-2-(5,6,7,8-tetrahydroquinolin-8-ylamino)acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-N-[2-(2-pyridin-3-ylethylamino)phenyl]-2-(5,6,7,8-tetrahydroquinolin-8-ylamino)acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-N-[2-(2-pyridin-3-ylethylamino)phenyl]-2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-N-[2-[2-(3-pyridyl)ethylamino]phenyl]-2-(5,6,7,8-tetrahydroquinolin-8-ylamino)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H29N5O/c1-30(24(31)18-29-22-11-4-8-20-9-6-15-28-25(20)22)23-12-3-2-10-21(23)27-16-13-19-7-5-14-26-17-19/h2-3,5-7,9-10,12,14-15,17,22,27,29H,4,8,11,13,16,18H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ICYXORNWPGUPJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.23721057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H29N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C1=CC=CC=C1NCCC2=CN=CC=C2)C(=O)CNC3CCCC4=C3N=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C1=CC=CC=C1NCCC2=CN=CC=C2)C(=O)CNC3CCCC4=C3N=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.23721057 31 1 0 1 0 0 0 0 1 -1