4270310 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 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 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 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 34 34 34 14 23 20 21 15 19 33 34 33 9 10 15 13 17 18 11 16 35 12 36 37 14 19 13 38 39 40 41 15 24 25 20 42 43 21 44 45 22 46 47 48 49 23 28 30 26 50 27 51 29 52 29 53 31 54 33 32 55 32 56 57 58 59 60 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 9 7 11 16 35 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 4.666 11.0619 6.7889 4.666 8.6994 7.0531 7.0619 10.0619 6.4783 8.0619 5.5321 8.5619 9.5619 5.5321 6.4783 6.7889 11.0619 9.5619 4.666 11.5619 10.0619 3.8 3.8 7.7674 6.1211 8.0781 6.4318 2.9061 7.4103 2.9061 2 2 7.7209 9.0101 7.0908 8.6445 7.9542 7.9793 8.6695 10.1445 9.4542 11.6445 10.9542 9.0869 9.0869 12.0368 12.0368 9.4793 10.1696 8.1815 5.5144 8.6848 6.0177 2.9132 2.9132 1.4643 1.4643 9.5994 9.2027 8.4208 -2.1497 -4.6138 -2.905 0.8503 3.6633 4.2014 -1.1497 -2.8818 -0.345 -1.1497 -0.6497 -2.0158 -2.0158 -1.6497 -1.9545 0.6055 -2.8818 -3.7478 -0.1497 -3.7478 -4.6138 -0.6497 -1.6497 0.8117 1.3498 1.7623 2.3004 -0.1151 2.5066 -2.1844 -0.6289 -1.6705 3.4571 4.6138 -0.2488 -0.9377 -0.5391 -2.2278 -2.6263 -1.8037 -1.4052 -2.6697 -2.2712 -3.3493 -4.1463 -4.1463 -3.3493 -4.8259 -5.2244 0.3503 1.222 1.8901 2.7618 0.5049 -2.8044 -0.3168 -1.9826 4.4212 5.2032 4.8064 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 11 11 16 16 19 22 22 23 24 25 26 27 28 30 31 14 23 16 14 19 24 25 22 23 28 30 26 27 29 29 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 827 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001000000003C6081000000000058814000001E00000000000C2CE19806320E830004008802A1D218028208002420000888014E0CC80E263E84F51F873968E4E61198A98798D8F38E40000000000800008000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[2-(3-morpholinopropyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[3-(4-morpholinyl)propyl]-3,9-dioxo-1H-[1]benzopyrano[2,3-c]pyrrol-1-yl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[2-(3-morpholin-4-ylpropyl)-3,9-dioxo-1<I>H</I>-chromeno[2,3-c]pyrrol-1-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[2-(3-morpholin-4-ylpropyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[2-(3-morpholin-4-ylpropyl)-3,9-bis(oxidanylidene)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3,9-diketo-2-(3-morpholinopropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N2O6/c1-32-26(31)18-9-7-17(8-10-18)22-21-23(29)19-5-2-3-6-20(19)34-24(21)25(30)28(22)12-4-11-27-13-15-33-16-14-27/h2-3,5-10,22H,4,11-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RUDCAABJKWXMEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.17908655 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)C2C3=C(C(=O)N2CCCN4CCOCC4)OC5=CC=CC=C5C3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(C=C1)C2C3=C(C(=O)N2CCCN4CCOCC4)OC5=CC=CC=C5C3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.17908655 34 1 0 1 0 0 0 0 1 -1