16759686 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 8 8 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 2 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 15 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 25 26 27 28 28 29 30 30 31 31 32 33 33 34 35 35 36 36 37 37 38 39 39 39 10 24 12 14 24 31 39 30 59 16 18 20 29 33 32 34 12 14 17 12 13 16 15 19 15 40 41 42 43 44 19 21 45 22 23 28 46 26 47 27 48 29 26 27 30 49 50 31 51 32 52 53 54 55 56 34 35 36 37 57 38 58 38 60 61 62 63 64 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 10 1 12 14 17 3 1 21 18 46 28 51 31 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 63 64 7.0693 8.9353 7.2032 7.0693 13.3218 15.0538 11.6013 5.0693 4.0693 8.0693 9.8013 8.9353 9.8013 8.0693 8.9353 10.6953 7.5693 11.6013 10.6953 12.4654 12.4654 12.4616 13.3334 6.5693 14.1936 13.3256 14.1975 12.4616 5.5693 15.0577 13.3256 5.0693 4.0693 3.5693 3.5624 2.5278 2.5208 2 14.1859 8.9353 10.6881 7.0323 7.2593 8.1062 10.6881 13.0035 11.9234 13.3357 13.3233 14.7356 11.9234 15.6678 15.272 13.5399 13.9358 5.3793 3.8786 2.224 15.5896 2.2129 1.38 14.498 14.7216 13.8738 -0.5923 -2.0923 0.9077 -2.3244 3.4352 -3.6264 -0.6131 -2.3244 -0.5923 -0.5923 -0.5923 -1.0923 0.4077 0.4077 0.9077 -1.127 -1.4583 0.4285 0.9424 -1.1164 0.9319 -2.1164 -0.6198 -1.4583 -2.1231 -2.6198 -1.1231 1.9318 -1.4583 -2.6264 2.4352 -0.5923 -2.3244 -1.4583 -3.2344 -1.4423 -3.2424 -2.3403 3.9385 1.5277 -1.7469 -1.1483 -1.9953 -1.7683 1.5623 0.6239 -2.4244 0.0002 -3.2398 -0.8152 2.2398 -2.7365 -2.0447 1.8534 2.5452 -0.0554 -3.7677 -0.9018 -3.9385 -3.7805 -2.3379 3.4028 4.2506 4.4742 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 20 20 22 23 25 25 29 33 33 34 35 36 37 29 33 32 34 17 22 23 26 27 26 27 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E07B38000000000000000000000000000000000000003C6081020000000000B1F400001E00000800000C4CE19E063EC8B3081600A803B4F74C0682802437122008D821F87CD80A76FAC8B1BD97708866C001D8F9C798D8230E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(hydroxymethyl)phenyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-7-isoquinolyl] quinoxaline-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-quinoxalinecarboxylic acid [2-[4-(hydroxymethyl)phenyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-7-isoquinolinyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(hydroxymethyl)phenyl]-3-[(<I>E</I>)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(hydroxymethyl)phenyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(hydroxymethyl)phenyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-bis(oxidanylidene)isoquinolin-7-yl] quinoxaline-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 quinoxaline-2-carboxylic acid [6,8-diketo-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(4-methylolphenyl)-7-isoquinolyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H25N3O6/c1-30(39-29(37)26-16-31-24-7-3-4-8-25(24)32-26)27(35)15-20-14-22(6-5-13-38-2)33(17-23(20)28(30)36)21-11-9-19(18-34)10-12-21/h3-12,14-17,34H,13,18H2,1-2H3/b6-5+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VSXASDKXBXDALE-AATRIKPKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.17433553 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H25N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C(=O)C=C2C=C(N(C=C2C1=O)C3=CC=C(C=C3)CO)C=CCOC)OC(=O)C4=NC5=CC=CC=C5N=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C(=O)C=C2C=C(N(C=C2C1=O)C3=CC=C(C=C3)CO)/C=C/COC)OC(=O)C4=NC5=CC=CC=C5N=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.17433553 39 1 0 1 1 1 0 0 1 -1