24871448 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 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 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 2 3 4 5 6 6 6 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 18 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 28 29 30 32 32 33 34 34 35 35 36 36 37 8 10 8 13 19 29 30 26 29 30 31 14 16 12 15 20 21 11 17 38 13 19 13 39 40 18 41 42 19 43 44 22 45 46 18 23 25 47 48 49 50 51 52 24 53 54 28 55 26 56 57 27 58 59 60 28 31 61 32 33 33 34 35 36 62 37 63 37 64 65 1 1 1 1 2 2 2 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 8 1 2 14 16 1 1 10 1 11 17 38 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 61 62 63 64 65 5.5934 4.2967 5.629 7.4135 10.8044 9.0383 11.1389 6.33 2.9973 6.0712 4.8501 3.078 4.0211 7.7616 3.8608 6.5888 7.3428 8.12 4.7935 2.4349 2 7.5547 7.4899 7.8135 9.0981 8.7795 9.269 8.4594 8.412 9.9666 10.2039 8.9513 9.9172 8.6924 10.6243 9.3996 10.3655 6.5735 2.9147 2.4607 8.3694 7.7426 3.4313 4.2278 6.5348 5.9712 1.9222 2.0862 2.9476 2.0456 1.3817 1.9544 7.6088 8.1724 7.0036 7.7595 7.1959 9.5754 8.8335 9.3971 8.5541 8.0936 11.2232 9.2391 10.8039 -0.5752 -1.869 -4.9791 2.5755 1.6669 1.8576 -4.7844 -1.5578 -4.3109 -2.5238 -3.3894 -3.2724 -2.8302 -1.7555 -4.8933 -0.5919 -3.3184 -2.6891 -4.4295 -5.1377 -4.2373 -0.3331 -4.3496 0.6328 -3.0473 0.8917 -4.0748 -4.7304 2.6296 2.213 -4.4296 3.4647 3.2059 4.4306 3.913 5.1377 4.8789 -2.1603 -2.6742 -3.3308 -1.6332 -1.1358 -5.3404 -5.393 0.0257 -0.5379 -4.789 -5.6504 -5.4864 -3.6189 -4.1916 -4.8556 -0.9507 -0.3871 -4.7342 1.2505 0.6869 -2.6516 0.274 0.8376 -5.3431 4.5911 3.7525 5.7366 5.3173 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 10 17 17 18 23 25 27 32 32 33 34 35 36 16 1 18 23 25 28 27 28 33 34 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000160000000346081020000100058914000001E00000000000E14E198063208830004009806A1521000A20800242000088801080CC818A63680B519A6310864E6218CA98F9DFCFE8FC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S)-9-[4-(1,3-dioxoisoindolin-2-yl)butyl]-5,5-dimethyl-3-oxo-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S)-9-[4-(1,3-dioxo-2-isoindolyl)butyl]-5,5-dimethyl-3-oxo-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9<I>S</I>)-9-[4-(1,3-dioxoisoindol-2-yl)butyl]-5,5-dimethyl-3-oxo-8,17-dioxatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>11,16</SUP>]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S)-9-[4-(1,3-dioxoisoindol-2-yl)butyl]-5,5-dimethyl-3-oxo-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S)-9-[4-[1,3-bis(oxidanylidene)isoindol-2-yl]butyl]-5,5-dimethyl-3-oxidanylidene-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S)-3-keto-5,5-dimethyl-9-(4-phthalimidobutyl)-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H28N2O5/c1-29(2)15-23(33)25-24(16-29)36-30(14-19-13-18(17-31)9-10-20(19)26(25)37-30)11-5-6-12-32-27(34)21-7-3-4-8-22(21)28(32)35/h3-4,7-10,13,26H,5-6,11-12,14-16H2,1-2H3/t26?,30-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XVMTVJUJKAHFEC-NPRFROTHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.19982200 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H28N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C3C4=C(CC(O3)(O2)CCCCN5C(=O)C6=CC=CC=C6C5=O)C=C(C=C4)C#N)C(=O)C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C3C4=C(C[C@@](O3)(O2)CCCCN5C(=O)C6=CC=CC=C6C5=O)C=C(C=C4)C#N)C(=O)C1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.19982200 37 2 1 1 0 0 0 0 1 -1