3835861 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 7 7 7 7 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 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 16 16 17 19 19 20 10 15 15 33 34 17 20 18 6 7 11 21 8 22 23 9 24 25 10 26 27 10 12 28 29 30 13 14 15 18 16 17 19 31 32 20 35 36 1 2 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 5 6 7 11 21 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 5.5301 7.2622 4.6641 8.1282 2.8641 2.8641 3.7702 3.7702 4.6641 4.6641 2 5.5301 6.3961 5.5301 6.3961 6.3961 4.6641 7.2622 6.3961 5.5301 2.3266 2.2532 2.655 4.1748 3.3765 3.3765 4.1748 2.3121 1.4643 1.6879 6.9331 4.1272 7.2622 7.7991 6.9331 5.5301 -2.19 -2.19 2.31 0.31 -0.6692 -1.7108 -0.1553 -2.2247 -0.69 -1.69 -0.1658 -0.19 -0.69 0.81 -1.69 1.31 1.31 -0.19 2.31 2.81 -0.9781 -1.6047 -2.2945 0.3144 0.3237 -2.7037 -2.6944 0.3699 0.1462 -0.7016 1 1 -2.81 -1.88 2.62 3.43 8 8 8 8 3 8 8 8 8 8 8 8 8 1 1 3 3 5 9 9 12 13 14 14 16 19 10 15 17 20 11 10 12 13 15 16 17 19 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C5880000000000000B1E000001C00100000000D08C11E043FB092481000B00736676400A2802931022008D82038649888A0E2C09191842008608002C8C82F1080C00E80000000000000001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-6-methyl-4-(3-pyridyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-6-methyl-4-(3-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-6-methyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-6-methyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-6-methyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-6-methyl-4-(3-pyridyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16N4/c1-10-4-5-14-12(7-10)15(11-3-2-6-19-9-11)13(8-17)16(18)20-14/h2-3,6,9-10H,4-5,7H2,1H3,(H2,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QSYBDNXNOJIKML-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.137496527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2=C(C1)C(=C(C(=N2)N)C#N)C3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2=C(C1)C(=C(C(=N2)N)C#N)C3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.137496527 20 1 0 1 0 0 0 0 1 -1