44364500 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 63 64 65 66 67 68 69 8 8 8 7 7 7 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 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 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 23 24 24 25 25 26 27 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 17 24 14 55 14 9 12 42 22 28 29 8 21 28 37 68 69 10 14 39 11 40 41 15 16 13 18 21 23 19 43 20 44 19 20 25 45 46 47 27 24 48 49 26 52 50 51 26 53 54 30 31 32 56 57 58 33 59 34 60 36 61 35 62 35 63 64 38 65 38 66 67 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 9 4 10 14 39 3 1 6 -1 8 21 13 27 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 7.1962 10.6603 12.3923 12.3923 4.5981 13.2583 2.866 13.2583 11.5263 10.6603 9.7942 13.2583 14.1244 11.5263 9.7942 8.9282 8.0622 13.2583 8.9282 8.0622 14.1244 5.4641 14.9904 6.3301 14.1244 14.9904 14.9904 3.732 4.5981 14.9904 15.8564 3.732 15.8564 16.7224 16.7224 2.866 2 2 12.0632 11.0588 10.2617 12.3923 10.3312 8.9282 12.7214 8.9282 7.5252 5.0656 5.8626 6.7287 5.9316 15.5273 14.1244 15.5273 10.6603 5.2181 4.5981 3.9781 14.4534 15.8564 4.269 15.8564 17.2594 17.2594 2.866 1.4631 1.4631 12.7214 13.7953 -1.75 -1.75 -1.75 0.25 -1.25 1.75 -1.25 2.75 -0.25 0.25 -0.25 -0.25 0.25 -1.25 -1.25 0.25 -1.25 -1.25 -1.75 -0.25 1.25 -1.75 -0.25 -1.25 -1.75 -1.25 1.75 -1.75 -0.25 2.75 1.25 -2.75 3.25 1.75 2.75 -3.25 -1.75 -2.75 -0.56 0.7249 0.7249 0.87 -1.56 0.87 -1.56 -2.37 0.06 -2.225 -2.225 -0.7751 -0.7751 0.06 -2.37 -1.56 -2.37 -0.25 0.37 -0.25 3.06 0.63 -3.06 3.87 1.44 3.06 -3.87 -1.44 -3.06 3.06 3.06 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 11 11 12 12 13 15 16 17 17 18 23 25 27 27 28 30 31 32 33 34 36 37 28 37 10 15 16 13 18 23 19 20 19 20 25 26 26 30 31 32 33 34 36 35 35 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 735 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C60C100000000000001D400001E00180800000C2CE19A063FFE93CA1600A80336F76C0082882931222009D8A1BE6C988E26F2C4B9BB877828ECD013D8E82798C8E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]-2-[2-[(E)-phenylcarbonohydrazonoyl]anilino]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E)-hydrazinylidene(phenyl)methyl]anilino]-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[2-[(<I>E</I>)-<I>C</I>-phenylcarbonohydrazonoyl]anilino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[2-[(E)-C-phenylcarbonohydrazonoyl]anilino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-[(E)-C-phenylcarbonohydrazonoyl]phenyl]amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]-2-[2-[(E)-phenylcarbohydrazonoyl]anilino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H31N5O3/c1-35(28-13-7-8-18-32-28)19-20-38-24-16-14-22(15-17-24)21-27(30(36)37)33-26-12-6-5-11-25(26)29(34-31)23-9-3-2-4-10-23/h2-18,27,33H,19-21,31H2,1H3,(H,36,37)/b34-29+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MZOMKUYJYYAAQK-RIHQVDFKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.24268987 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H31N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=NN)C3=CC=CC=C3)C4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2/C(=N/N)/C3=CC=CC=C3)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.24268987 38 1 0 1 1 1 0 0 1 -1