659170 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 8 8 7 7 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 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 18 5 9 16 10 16 33 19 6 12 13 7 20 21 8 15 9 10 22 23 11 14 24 25 26 27 28 29 30 31 17 18 32 16 19 34 35 36 37 38 39 1 1 2 1 1 1 3 1 1 1 1 1 1 1 2 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 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 6.3981 2 2.866 3.732 6.3981 5.492 4.5981 4.5981 5.492 3.732 3.732 7.3981 6.8947 2.866 3.732 2.866 2.866 2 3.732 5.8856 5.0874 5.0874 5.8856 3.9441 4.3426 7.4005 8.0181 7.3957 7.4329 7.2027 6.3566 2.866 2.3291 2.246 2.866 3.486 2.31 1.4631 1.69 -0.2708 1.25 -0.25 3.25 0.7708 1.2847 0.75 -0.25 -0.7847 -0.75 -1.75 0.7747 1.6388 -2.25 1.25 0.75 -3.25 -1.75 2.25 1.7637 1.7544 -1.2544 -1.2637 -2.3326 -1.6423 0.1547 0.7771 1.3947 1.3308 2.1769 1.9467 -1.63 -0.56 -3.25 -3.87 -3.25 -1.2131 -1.44 -2.2869 8 8 8 8 8 8 3 3 7 7 8 15 10 16 8 15 10 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733000000000000000000000000000000000000000244000000000000000800000001E00100000000D4CA18002020002C00400980605505000A0000020000000080100004808840200A00006100004D40088A1038040100C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-isobutyl-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dimethyl-8-(2-methylpropyl)-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dimethyl-8-(2-methylpropyl)-6-oxo-4,7-dihydro-1<I>H</I>-pyrano[3,4-c]pyridine-5-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dimethyl-8-(2-methylpropyl)-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3-dimethyl-8-(2-methylpropyl)-6-oxidanylidene-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-isobutyl-6-keto-3,3-dimethyl-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20N2O2/c1-9(2)5-13-12-8-19-15(3,4)6-10(12)11(7-16)14(18)17-13/h9H,5-6,8H2,1-4H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AMNKJAAWVGWZAB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.152477885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=C2COC(CC2=C(C(=O)N1)C#N)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=C2COC(CC2=C(C(=O)N1)C#N)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.152477885 19 0 0 0 0 0 0 0 1 -1