16189657 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 16 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 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 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 21 22 22 23 24 24 25 25 26 27 27 28 28 28 29 29 29 30 30 31 33 33 33 34 34 34 35 35 35 23 31 18 19 20 32 35 32 10 11 15 18 19 23 20 21 45 12 17 20 13 14 36 13 18 37 19 38 16 39 40 16 41 42 43 44 21 22 24 25 46 27 26 28 26 29 47 30 32 48 49 50 51 52 53 31 33 34 54 55 56 57 58 59 60 61 62 1 1 2 2 2 1 1 2 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 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 7 12 17 20 1 1 11 7 14 13 36 2 1 12 10 13 18 37 1 1 13 11 19 12 38 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 4.2601 5.2373 6.3221 5.8695 2.894 4.6261 8.4386 5.5202 7.1296 7.6296 8.1296 6.8206 7.1296 8.9354 9.4327 9.7391 8.4386 5.8265 6.3239 6.8206 8.1296 9.454 4.5691 8.8146 10.157 9.8351 3.7601 8.4946 11.1343 2.9511 3.2601 3.7601 2 2.6723 2.894 7.868 6.5569 7.3912 9.3509 8.5214 9.3691 10.0393 10.3055 10.0492 6.7652 9.6388 10.2482 7.9072 8.2962 9.082 11.2655 11.7403 11.0031 1.8084 1.4103 2.1916 3.1739 2.3079 2.1707 2.274 2.894 3.514 2.6291 -0.3847 2.954 -0.4458 -0.4098 -0.4098 0.4207 1.369 -1.7059 -0.1671 1.3718 0.4207 1.3718 1.954 0.4233 1.369 -0.7549 0.4233 1.954 -0.7549 -1.7059 -0.5226 1.678 -2.4906 -1.2913 -2.282 1.0902 -3.4381 -1.0796 1.678 2.6291 0.0902 1.369 3.4381 -1.4098 2.1805 -0.3873 2.1805 2.4141 2.4156 -0.1934 0.2953 1.117 1.9058 -2.2075 0.0692 -2.7443 -3.2397 -4.0255 -3.6365 -1.6856 -0.9484 -0.4737 1.9586 1.1774 0.7793 3.8025 3.9397 3.0737 -1.4098 -2.0298 -1.4098 8 8 5 5 5 5 8 8 8 8 8 8 8 8 8 1 1 10 11 12 13 17 17 21 22 23 24 25 27 30 23 31 20 36 37 38 21 22 24 25 27 26 26 30 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 990 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162C58B12300000000000162C5801C000001E04100000000DA8C1D80632C983C004088C0225D25800830080650818008811884CC808663AE0F5B994318866C421E8E9479D8BC09E88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(3aR,4S,8aS,8bS)-5',7'-dimethyl-1,2',3-trioxo-spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indoline]-2-yl]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-1',2,3'-trioxo-2'-spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]yl]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(3<I>S</I>,3&apos;<I>a</I><I>R</I>,8&apos;<I>a</I><I>S</I>,8&apos;<I>b</I><I>S</I>)-5,7-dimethyl-1&apos;,2,3&apos;-trioxospiro[1<I>H</I>-indole-3,4&apos;-3<I>a</I>,6,7,8,8<I>a</I>,8<I>b</I>-hexahydropyrrolo[3,4-a]pyrrolizine]-2&apos;-yl]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-1',2,3'-tris(oxidanylidene)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3aR,4S,8aS,8bS)-1,2',3-triketo-5',7'-dimethyl-spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indoline]-2-yl]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H27N3O5S/c1-11-9-12(2)20-15(10-11)26(25(33)27-20)19-18(16-7-6-8-28(16)26)21(30)29(22(19)31)23-17(24(32)34-5)13(3)14(4)35-23/h9-10,16,18-19H,6-8H2,1-5H3,(H,27,33)/t16-,18+,19-,26+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JPXBQLTVTVRGNQ-VDDIBKCXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.16714214 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H27N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)C3(C4C(C5N3CCC5)C(=O)N(C4=O)C6=C(C(=C(S6)C)C)C(=O)OC)C(=O)N2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)[C@@]3([C@H]4[C@@H]([C@H]5N3CCC5)C(=O)N(C4=O)C6=C(C(=C(S6)C)C)C(=O)OC)C(=O)N2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.16714214 35 4 4 0 0 0 0 0 1 -1