60059974 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 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 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 18 24 21 30 54 30 9 11 17 21 45 46 8 9 10 11 13 14 12 31 32 16 15 33 34 15 21 19 35 36 37 18 38 20 39 20 22 23 40 26 41 27 42 25 43 44 29 47 48 28 49 28 50 51 30 52 53 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 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 6.6824 9.4387 2.4131 3.7047 8.7452 11.0796 10.3632 10.0542 9.5542 11.3786 9.0542 12.0815 10.7391 9.5542 11.7596 8.3692 7.7297 7.3487 8.6881 7.0268 10.4191 8.6881 7.8221 5.7035 5.0372 7.8221 6.9561 6.9561 4.0583 3.392 11.901 11.139 12.6297 12.4607 10.1647 9.7662 12.1727 8.5676 7.545 6.4209 9.2251 7.8221 5.9335 5.1764 10.8812 11.6875 4.8072 5.5643 7.8221 6.4192 6.4192 4.2883 3.5312 2 -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 3.4468 1.9468 -1.7096 -2.4554 3.9468 2.4468 3.4468 -2.2512 -2.9969 0.9252 1.1631 -0.4671 0.3131 1.8391 2.5294 -1.6304 -1.9642 1.1831 -0.0462 3.7568 1.3268 -1.1339 -1.3831 -3.6624 -2.9531 -3.0311 -2.7819 4.5668 2.1368 3.7568 -1.6755 -1.9247 -3.2552 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 2021.10.14 658 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C408000000000005801F000001E00100800000C0CE19E063CCEB34C1E00A80335F75C0082882031222008D8213E6CD80C2672C4B59B867828E6C019C8E987DEC9F09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol-2-yl)oxy]butanoic acid 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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol-2-yl)oxy]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol-2-yl)oxy]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[10-aminocarbonyl-6-(phenylmethyl)-7,8-dihydropyrido[2,1-a]isoindol-2-yl]oxy]butanoic acid 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H24N2O4/c25-24(29)19-9-4-8-18-20(14-16-6-2-1-3-7-16)26-12-11-17(15-21(26)23(18)19)30-13-5-10-22(27)28/h1-3,6-7,9,11-12,15H,4-5,8,10,13-14H2,(H2,25,29)(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVUMEACDELCAKM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.17360725 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H24N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=C(N3C=CC(=CC3=C2C(=C1)C(=O)N)OCCCC(=O)O)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=C(N3C=CC(=CC3=C2C(=C1)C(=O)N)OCCCC(=O)O)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.17360725 30 0 0 0 0 0 0 0 1 -1