3384265 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 8 8 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 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 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 13 13 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 25 25 26 26 27 28 28 28 29 29 29 12 24 29 8 14 16 14 39 40 21 7 8 12 13 15 30 9 10 31 32 11 33 34 12 35 36 14 21 17 18 19 20 22 37 23 38 25 41 26 42 24 43 24 44 27 45 27 46 28 47 48 49 50 51 52 2 1 1 1 1 1 1 1 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 7 6 13 15 30 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 2.9176 4.666 4.666 6.3981 7.2641 3.8 4.666 3.8 2.9061 2 2 2.9061 5.5321 5.5321 4.666 4.666 3.8 5.5321 3.8 5.5321 6.3981 3.8 5.5321 4.666 3.8 5.5321 4.666 4.666 5.5321 5.203 2.5124 3.3107 1.3891 1.7909 1.7909 1.3891 3.2631 6.069 6.935 6.3981 3.2631 6.069 3.2631 6.069 3.2631 6.069 4.046 4.666 5.286 5.8421 6.069 5.2221 1.7846 4.75 -1.25 -1.25 1.25 0.25 0.75 -0.75 -1.2847 -0.7708 0.2708 0.7847 0.25 -0.75 1.75 -2.25 2.25 2.25 -2.75 -2.75 0.75 3.25 3.25 3.75 -3.75 -3.75 -4.25 -5.25 5.25 1.06 -1.7637 -1.7544 -0.6647 -1.3545 0.8545 0.1647 1.94 1.94 -0.94 -1.87 -2.44 -2.44 3.56 3.56 -4.06 -4.06 -5.25 -5.87 -5.25 4.7131 5.56 5.7869 3 8 8 8 8 8 8 8 8 8 8 8 8 7 15 15 16 16 17 18 19 20 22 23 25 26 15 17 18 19 20 22 23 25 26 24 24 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 758 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000306081000000000000814000001E00100000000D0C81980233C6834004009806A4524000A20800212200088801066CC88CA632C4B19B84302864C013C8E96F98C9F08EA8000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4-(4-methoxyphenyl)-5-oxo-1-(p-tolyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxidanylidene-4,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-keto-4-(4-methoxyphenyl)-1-(p-tolyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H23N3O2/c1-15-6-10-17(11-7-15)27-20-4-3-5-21(28)23(20)22(19(14-25)24(27)26)16-8-12-18(29-2)13-9-16/h6-13,22H,3-5,26H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TWHOEKWQZJYNIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.17902698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H23N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)OC)C(=O)CCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)OC)C(=O)CCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 79.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.17902698 29 1 0 1 0 0 0 0 1 -1