45479745 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 58 59 60 61 62 8 8 8 8 8 8 8 8 8 7 7 6 6 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 5 -1 6 -1 1 1 2 2 3 3 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 29 30 30 30 31 31 31 32 32 15 49 28 30 27 54 29 33 34 33 34 61 62 12 14 40 23 29 53 13 16 35 17 36 37 15 38 39 18 41 42 43 44 19 20 21 22 24 45 25 46 23 47 26 48 27 28 50 28 51 27 52 55 56 57 58 32 33 59 34 60 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 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 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 12 10 13 16 35 3 1 15 1 14 18 41 3 1 31 33 59 32 60 34 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 58 59 60 61 62 4.8671 5.7331 0.5369 3.135 13.4662 9.136 12.6002 10.0021 11.3011 4.8671 2.269 4.8671 5.7331 4.001 4.001 4.001 5.7331 3.135 6.5991 4.8671 3.135 2.269 2.269 6.5991 4.8671 1.403 1.403 5.7331 3.135 6.5991 11.7341 10.8681 12.6002 10.0021 4.3301 6.3437 5.9451 3.3905 3.789 5.404 4.538 3.691 3.4641 4.311 7.136 4.3301 3.672 2.269 5.404 7.136 4.3301 0.866 1.732 0 3.672 6.2891 7.136 6.9091 11.7341 10.8681 11.838 10.7642 8.5369 1.0369 10.0369 12.5369 7.2685 7.7685 8.7685 6.2685 3.7685 6.5369 11.0369 5.5369 5.0369 7.0369 8.0369 5.0369 4.0369 8.5369 3.5369 3.5369 9.5369 8.0369 10.0369 2.5369 2.5369 8.5369 9.5369 2.0369 11.5369 0.5369 7.2685 7.7685 7.7685 7.2685 5.8469 4.9293 5.6195 7.1446 6.4543 6.8469 7.7269 5.5739 4.7269 4.5 3.8469 3.8469 9.8469 7.4169 8.2269 2.2269 2.2269 8.2269 11.3469 9.7269 11.2269 0 0.2269 1.0739 6.6485 8.3885 4.0785 4.0785 3 3 8 8 8 8 8 8 8 8 8 8 8 8 12 15 17 17 18 18 19 20 21 22 23 24 25 26 16 1 19 20 21 22 24 25 23 26 27 28 28 27 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 496 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371E07B3C00000000000000000000000000000000000000306000000000000000014000001E00100800000C3CE1980632CE82C00600880224D2D8008208002122000888800F6CC80E3622D6B19B84702864D411D8F987B0E0A40E20000040000010004000008000002000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioate;N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioate;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioate;<I>N</I>-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioate;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioate;N-[5-[2-[1-(4-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide;fumarate;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H24N2O4.C4H4O4.H2O/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);1H2/p-2/b;2-1+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AXAGNMKWGBWLMO-JITBQSAISA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.17948047 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H28N2O9-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)[O-])C(=O)[O-].O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)[O-])\C(=O)[O-].O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.17948047 34 2 0 2 1 1 0 0 3 -1