60059980 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 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 29 29 29 31 31 31 32 32 32 18 24 21 30 31 30 9 11 17 21 47 48 8 9 10 11 13 14 12 33 34 16 15 35 36 15 21 19 37 38 39 18 40 20 41 20 22 23 42 26 43 27 44 25 45 46 29 49 50 28 51 28 52 53 30 54 55 32 56 57 58 59 60 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 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 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 7.9146 10.6708 3.6452 4.9368 9.9773 12.3118 11.5953 11.2863 10.7863 12.6107 10.2863 13.3136 11.9713 10.7863 12.9918 9.6013 8.9619 8.5808 9.9203 8.2589 11.6513 9.0542 9.9203 6.9356 6.2694 8.1882 9.0542 8.1882 5.2904 4.6241 2.9789 2 13.1331 12.3711 13.8618 13.6928 11.3969 10.9983 13.4048 9.7997 8.7771 7.653 9.0542 10.4572 7.1656 6.4086 12.1134 12.9197 6.0393 6.7964 7.6513 9.0542 7.6513 5.5204 4.7634 2.7489 3.506 2.1266 1.3931 1.8734 -1.9138 -2.5208 -2.7928 -3.9468 0.359 -3.075 0.359 -0.592 0.9468 0.5913 -0.592 -0.1774 -1.3768 1.9468 -1.1681 -1.3768 0.5913 -1.1681 2.4468 -0.1774 -2.3242 1.9468 3.4468 -1.7096 -2.4554 2.4468 3.9468 3.4468 -2.2512 -2.9969 -3.5385 -3.3344 0.9252 1.1631 -0.4671 0.3131 1.8391 2.5294 -1.6304 -1.9642 1.1831 -0.0462 1.3268 3.7568 -1.1339 -1.3831 -3.6624 -2.9531 -3.0311 -2.7819 2.1368 4.5668 3.7568 -1.6755 -1.9247 -4.1143 -3.865 -2.7274 -3.2078 -3.9413 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 7 7 8 11 16 17 18 19 19 22 23 26 27 9 11 17 8 9 11 16 18 20 20 22 23 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 687 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C408000000000005801F000001E00100000000C0CE19E063ECEB34C1C00A80335F75C0082882031222008D8213E6CD80C2672C4B59B863828E6C019C8E987DEC9F09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol-2-yl)oxy]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[10-carbamoyl-6-(phenylmethyl)-7,8-dihydropyrido[2,1-a]isoindol-2-yl]oxy]butanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol-2-yl)oxy]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol-2-yl)oxy]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[10-aminocarbonyl-6-(phenylmethyl)-7,8-dihydropyrido[2,1-a]isoindol-2-yl]oxy]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrid[2,1-a]isoindol-2-yl)oxy]butyric acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H28N2O4/c1-2-31-24(29)12-7-15-32-19-13-14-28-22(16-18-8-4-3-5-9-18)20-10-6-11-21(26(27)30)25(20)23(28)17-19/h3-5,8-9,11,13-14,17H,2,6-7,10,12,15-16H2,1H3,(H2,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SQUHASXBIRNDEY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.20490738 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H28N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CCCOC1=CC2=C3C(=C(N2C=C1)CC4=CC=CC=C4)CCC=C3C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CCCOC1=CC2=C3C(=C(N2C=C1)CC4=CC=CC=C4)CCC=C3C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.20490738 32 0 0 0 0 0 0 0 1 -1