4467864 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 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 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 4 4 5 6 7 8 8 8 8 9 9 9 10 11 11 11 12 12 14 14 15 15 15 16 16 16 20 20 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 10 12 10 13 26 27 13 39 17 19 18 9 11 13 17 10 14 28 16 12 18 19 15 29 21 22 20 30 31 32 33 34 23 35 36 24 37 25 38 40 41 42 26 43 26 44 45 46 47 1 1 1 1 1 1 2 1 3 3 3 1 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 2 1 1 1 1 2 1 1 1 1 1 1 8 9 11 13 17 3 1 9 8 10 14 28 3 1 10 1 2 9 16 3 1 12 1 11 15 29 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 4.7026 9.1375 4.569 9.3787 7.5645 6.8499 4.8936 7.0468 6.569 7.3056 5.5116 4.5981 8.8787 6.069 3.732 7.5644 7.3057 5.2026 6.1808 2.866 6.569 5.069 2 6.069 4.569 5.069 5.069 7.0864 4.0781 3.3335 4.1306 8.1633 7.7249 6.9655 3.2646 2.4675 7.189 4.759 9.9987 1.69 1.4631 2.31 6.379 3.949 5.6059 5.379 4.532 -1.4086 -1.3596 3.8459 -3.1916 -3.4985 -4.2961 -4.712 -1.5667 0.3818 -0.6008 -2.8098 -2.4031 -2.3255 1.2479 -2.9031 0.3651 -2.5326 -3.7609 -3.553 -2.4031 2.1139 1.2479 -2.9031 2.9799 2.1139 2.9799 4.712 0.7234 -2.0654 -3.3781 -3.3781 0.2047 0.964 0.5256 -1.9282 -1.9282 2.1139 0.7109 -3.1916 -2.3662 -3.2131 -3.44 3.5168 2.1139 4.402 5.2489 5.022 3 3 3 3 8 8 8 8 8 8 8 9 10 12 14 14 21 22 24 25 17 14 16 15 21 22 24 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 759 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07BB000000000000000000000000000000120000000344000000480000000010000001E00100000000F14A19802320E80400400B006206200000208002020000888002608881CA62284311AA2302024C0110CA80FC0E0FC0FA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6-imino-8-(4-methoxyphenyl)-1-methyl-3-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-imino-8-(4-methoxyphenyl)-1-methyl-3-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6-imino-8-(4-methoxyphenyl)-1-methyl-3-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6-azanylidene-8-(4-methoxyphenyl)-1-methyl-3-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6-imino-8-(4-methoxyphenyl)-1-methyl-3-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H20N4O3/c1-4-5-15-19(10-21,11-22)20(12-23)16(18(2,26-15)27-17(20)24)13-6-8-14(25-3)9-7-13/h6-9,15-16,24H,4-5H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZDCGJNFVPFMNPQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 364.153541 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H20N4O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 364.3978 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC1C(C2(C(C(O1)(OC2=N)C)C3=CC=C(C=C3)OC)C#N)(C#N)C#N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC1C(C2(C(C(O1)(OC2=N)C)C3=CC=C(C=C3)OC)C#N)(C#N)C#N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 123 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 364.153541 27 4 0 4 0 0 0 0 1 1