45479833 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 8 8 8 8 8 7 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 2 -1 3 -1 1 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 22 23 23 20 46 24 25 24 25 9 13 17 8 10 11 15 9 16 26 12 27 13 28 29 14 18 14 30 31 32 33 19 34 35 36 37 38 39 40 41 42 20 43 21 44 21 45 23 24 47 25 48 1 1 1 1 2 2 1 1 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 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 7 8 10 11 15 1 1 8 7 9 16 26 3 1 9 6 8 12 27 1 1 22 24 47 23 48 25 2 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 5.0313 5.3587 1.0286 4.4927 1.8946 1.0646 2.7551 3.2329 2.4963 1.4834 3.9761 4.5295 0.7062 4.8051 3.0139 3.7329 0.52 4.0327 5.7483 4.9654 5.829 3.6266 2.7606 4.4927 1.8946 2.7154 2.2763 1.8679 1.0424 4.5346 5.1438 0.3686 0.1538 3.6128 3.1744 2.415 3.1959 4.0429 4.2698 0 0.1823 1.04 3.5148 6.2582 6.3872 5.5875 3.6266 2.7606 0.2739 10.796 10.296 9.296 11.796 4.4096 3.6413 5.5899 4.6073 2.8467 2.7757 4.2961 3.476 3.3349 2.6754 6.4559 5.2483 1.7356 2.8927 1.2718 1.8542 10.796 10.296 10.296 10.796 5.9314 5.4283 2.3604 2.4108 4.9161 4.3799 2.956 3.7575 2.8359 2.0765 2.5149 6.7659 6.9928 6.1459 4.9106 5.7682 5.586 1.3948 3.2454 1.5846 0 11.416 9.676 5 3 6 8 8 8 8 8 8 7 8 9 11 11 14 18 19 20 15 16 27 14 18 19 20 21 21 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A38000000000000000000000000000000000000003C6080000000160000C10000001E00000800000F2CC19804320E83000200880220D208000200002020000888000E08C808262282911384700024C01188998790C0F00FA000010000100000D000068000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioate;(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioate;(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioate;(1<I>R</I>,9<I>R</I>)-1,10,13-trimethyl-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-trien-4-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioate;(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioate;(1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,9R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;fumarate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H21NO.C4H4O4/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3;5-3(6)1-2-4(7)8/h4-5,9-10,14,17H,6-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+/t10?,14-,15-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JJBZYGQNBCNTQB-JCZOAZEHSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.15762283 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H23NO5-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O.C(=CC(=O)[O-])C(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1[C@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)O.C(=C/C(=O)[O-])\C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.15762283 25 3 2 1 1 1 0 0 2 -1