54703806 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 70 8 8 8 8 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 28 28 28 29 29 30 30 31 32 33 33 34 34 34 35 35 36 37 37 37 17 61 16 27 34 31 36 8 9 10 11 12 15 16 20 24 13 14 38 11 39 40 12 41 42 43 44 45 46 16 17 18 19 22 23 21 25 47 26 48 21 28 49 29 50 30 51 31 52 53 27 54 27 55 56 57 58 32 59 32 60 33 62 35 63 37 64 65 36 66 67 68 69 70 1 1 2 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 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 8 5 13 14 38 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 8.9282 7.1962 3.732 10.7078 7.1962 7.1962 8.9282 7.1962 8.0622 6.3301 8.0622 6.3301 8.0622 6.3301 7.1962 8.0622 8.9282 5.4641 6.3301 9.7942 9.7942 6.3301 8.0622 8.9282 4.5981 5.4641 4.5981 10.6603 6.3301 8.0622 9.7942 7.1962 9.8988 2.866 10.8769 11.3769 2 6.6592 8.2742 8.6728 5.7196 6.1181 8.6728 8.2742 6.1181 5.7196 5.4641 6.8671 10.3312 5.7932 8.5991 8.3176 8.7162 4.0611 5.4641 10.3503 11.1972 10.9703 5.7932 8.5991 9.4651 7.1962 9.438 3.2646 2.4675 11.1291 11.9935 1.69 1.4631 2.31 0.3512 -2.6488 -2.6488 -3.742 0.3512 2.3512 -2.6488 -0.6488 0.8512 0.8512 1.8512 1.8512 -1.1488 -1.1488 3.3512 -2.1488 -0.6488 -0.6488 -2.1488 -2.1488 -1.1488 3.8512 3.8512 -3.6488 -1.1488 -2.6488 -2.1488 -2.6488 4.8512 4.8512 -4.1488 5.3512 -5.1433 -2.1488 -5.3512 -4.4852 -2.6488 -0.3388 0.2686 0.9589 0.9589 0.2686 1.7436 2.4338 2.4338 1.7436 -0.0288 -2.4588 -0.8388 3.5412 3.5412 -3.5411 -4.2314 -0.8388 -3.2688 -3.1857 -2.9588 -2.1118 5.1612 5.1612 0.6612 5.9712 -5.5582 -1.6738 -1.6738 -5.9176 -4.4204 -2.1118 -2.9588 -3.1857 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 13 13 14 14 15 15 17 18 19 20 22 23 25 26 29 30 31 33 35 31 36 16 20 14 16 17 18 19 22 23 21 25 26 21 29 30 27 27 32 32 33 35 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 836 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001200000003C608100000000000001D000001E00000800000C2CE1980632C6830006408802AD52D0008208002522000888018E6CC80E663AC4F5BB973928E4C611D8F98798D9A38E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-(2-furylmethyl)-4-hydroxy-6-methyl-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethoxyphenyl)-(4-phenyl-1-piperazinyl)methyl]-1-(2-furanylmethyl)-4-hydroxy-6-methyl-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-6-methyl-4-oxidanyl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-furfuryl)-4-hydroxy-6-methyl-3-[(4-phenylpiperazino)-p-phenetyl-methyl]-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H33N3O4/c1-3-36-25-13-11-23(12-14-25)29(32-17-15-31(16-18-32)24-8-5-4-6-9-24)28-27(34)20-22(2)33(30(28)35)21-26-10-7-19-37-26/h4-14,19-20,29,34H,3,15-18,21H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BMLNNUFDLJJCAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.24710654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H33N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCN(CC4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCN(CC4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.24710654 37 1 0 1 0 0 0 0 1 -1