54738907 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 8 8 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 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 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 24 25 25 25 26 26 26 26 27 27 27 28 28 28 28 29 29 29 10 45 12 4 12 17 5 6 7 10 8 13 9 14 9 15 16 11 12 18 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 19 20 21 46 22 47 23 48 23 49 50 25 51 52 53 54 55 56 27 57 58 59 60 61 62 29 63 64 65 66 67 68 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 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 8.3207 10.0528 8.3207 7.4547 7.4547 6.5608 6.5608 5.6547 5.6547 8.3207 9.1868 9.1868 6.5723 6.5723 4.7906 4.7906 8.3207 10.0528 10.0528 10.9188 10.9188 11.7848 11.7848 7.7883 8.7883 1.62 0.62 8.7883 7.7883 5.9524 6.5795 7.1923 7.1923 6.5795 5.9524 4.4785 4.2549 5.1027 5.1027 4.2549 4.4785 7.7007 8.3207 8.9407 7.7838 9.5158 10.9188 10.9188 12.3218 12.3218 7.7883 7.1683 7.7883 8.7883 9.4083 8.7883 1.62 2.24 1.62 0.62 0 0.62 8.7883 9.4083 8.7883 7.7883 7.1683 7.7883 4.6546 1.6546 1.6546 2.1546 3.1546 1.6199 3.6892 2.1337 3.1754 3.6546 3.1546 2.1546 0.62 4.6892 1.6304 3.6787 0.6546 3.6546 4.6546 3.1546 5.1546 3.6546 4.6546 11.6643 11.6643 6.1421 6.1421 8.4094 8.4094 0.6128 0 0.6271 4.682 5.3091 4.6963 2.1661 1.3183 1.0947 4.2144 3.9908 3.143 0.6546 0.0346 0.6546 4.9646 4.9646 2.5346 5.7745 3.3446 4.9646 12.2843 11.6643 11.0443 11.0443 11.6643 12.2843 5.5221 6.1421 6.7621 6.7621 6.1421 5.5221 7.7894 8.4094 9.0294 9.0294 8.4094 7.7894 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 8 10 11 18 18 19 20 21 22 4 12 5 6 7 10 8 9 9 11 12 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0C81980432C083000200880225525000820000212000088801084CC8082632C0959184700866C601C8D90798C8F08EC8000240001200009000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane;1,5,6,7,8-pentamethyl-4-oxidanyl-3-phenyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane;4-hydroxy-1,5,6,7,8-pentamethyl-3-phenyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21NO2.3C2H6/c1-11-12(2)14(4)18-16(13(11)3)19(22)17(20(23)21(18)5)15-9-7-6-8-10-15;3*1-2/h6-10,22H,1-5H3;3*1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WGIRMMJUWDGAEP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.298079487 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H39NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC.CC.CC.CC1=C(C(=C2C(=C1C)C(=C(C(=O)N2C)C3=CC=CC=C3)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC.CC.CC.CC1=C(C(=C2C(=C1C)C(=C(C(=O)N2C)C3=CC=CC=C3)O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.298079487 29 0 0 0 0 0 0 0 4 -1