68070506 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 53 54 55 56 57 8 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 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 22 23 23 24 27 27 27 28 28 28 13 15 26 21 26 24 27 25 28 26 11 12 13 9 10 29 30 11 31 32 12 33 34 35 36 37 38 14 16 39 18 19 20 17 40 21 22 41 42 43 44 45 46 47 48 49 23 24 50 25 51 25 52 53 54 55 56 57 2 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 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 14 13 39 16 40 17 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 49 50 51 52 53 54 55 56 57 7.1962 3.732 5.4641 8.9282 7.1962 4.5981 8.9282 10.6603 10.6603 9.7942 9.7942 8.9282 8.0622 8.0622 2.866 7.1962 7.1962 2 2.366 3.366 6.3301 8.0622 6.3301 8.0622 7.1962 4.5981 9.7942 6.3301 11.2708 10.8723 10.8723 11.2708 10.1928 9.3957 9.3957 10.1928 8.7162 8.3176 8.5991 6.6592 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 8.5991 5.7932 10.1042 10.3312 9.4842 6.0201 5.7932 6.6401 2.5 -0.5 -0.5 -2.5 -3.5 -2 2.5 3.5 2.5 4 2 3.5 2 1 -1 0.5 -0.5 -1.5 -0.134 -1.866 -1 -1 -2 -2 -2.5 -1 -2 -4 3.3923 4.0826 1.9174 2.6077 4.475 4.475 1.525 1.525 4.0826 3.3923 0.69 0.81 -0.9631 -1.81 -2.0369 0.176 0.403 -0.444 -2.176 -2.403 -1.556 -0.69 -2.31 -2.5369 -1.69 -1.4631 -3.4631 -4.31 -4.5369 8 8 8 8 8 8 17 17 21 22 23 24 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 550 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A38000000000000000000000000000000000000003C4000000000000000010000001E00000000000C44C19806320E830004008802215218008208002020000888000E88C81D272284B11AA4322225C6158EA987D0E03C0E21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl [4,5-dimethoxy-2-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]phenyl] carbonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 carbonic acid tert-butyl [4,5-dimethoxy-2-[(E)-3-oxo-3-(1-piperidinyl)prop-1-enyl]phenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl [4,5-dimethoxy-2-[(<I>E</I>)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] carbonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl [4,5-dimethoxy-2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] carbonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl [4,5-dimethoxy-2-[(E)-3-oxidanylidene-3-piperidin-1-yl-prop-1-enyl]phenyl] carbonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 carbonic acid tert-butyl [2-[(E)-3-keto-3-piperidino-prop-1-enyl]-4,5-dimethoxy-phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H29NO6/c1-21(2,3)28-20(24)27-16-14-18(26-5)17(25-4)13-15(16)9-10-19(23)22-11-7-6-8-12-22/h9-10,13-14H,6-8,11-12H2,1-5H3/b10-9+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FBUNWZWBRPXQSH-MDZDMXLPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.19948764 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H29NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)OC1=CC(=C(C=C1C=CC(=O)N2CCCCC2)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)OC1=CC(=C(C=C1/C=C/C(=O)N2CCCCC2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.19948764 28 0 0 0 1 1 0 0 1 -1