54664533 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 16 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 30 30 14 50 15 18 27 30 9 11 37 12 13 18 15 16 42 9 10 12 31 13 32 11 14 33 15 34 35 36 17 38 39 19 20 40 23 41 22 21 43 44 21 45 46 47 48 23 24 49 25 26 27 51 28 52 29 29 53 54 55 56 57 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 8 9 12 10 31 2 1 9 5 13 8 32 2 1 10 8 11 14 33 1 1 11 5 10 15 34 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 9.2899 8.0017 5.652 3.6043 6.8266 6.0169 9.403 7.326 6.5169 8.1287 7.8207 7.0169 5.7079 9.0803 8.4084 9.9908 4.6925 5.332 9.8343 10.9784 10.822 4.3115 3.9896 3.6452 3.9579 2.6663 3.2916 2 2.3127 2.938 8.0143 5.8299 8.5665 7.5394 7.6234 6.9521 6.463 9.1655 9.6998 9.3879 4.5078 9.6551 9.222 9.7373 11.5908 11.0754 10.725 11.4344 3.3836 9.8798 4.5648 2.4724 1.3931 1.8996 3.4004 2.525 2.4757 -0.0386 -3.9915 1.9458 4.1809 -2.2698 0.2137 -2.9734 -0.7374 -1.3252 -1.3238 -2.2689 0.2137 -0.7374 -1.0164 -3.078 -3.7824 -0.9696 0.9984 -4.7701 -3.9389 -4.9266 0.7897 -0.201 1.5354 2.4853 1.3313 3.231 2.077 3.0268 4.9266 -0.2387 -1.8257 -1.7628 -2.8215 0.3426 0.8303 -2.772 -1.6305 -1.0391 -3.9272 -1.5615 -2.407 -4.6731 -5.3825 -4.0359 -3.3265 -5.5389 -5.0236 -0.3322 0.1519 2.6118 0.7424 1.9504 3.4892 5.3396 5.3889 4.5135 8 8 6 6 6 5 8 8 8 8 8 8 8 8 8 8 6 6 8 9 10 11 13 17 18 22 24 24 25 26 27 28 13 18 31 32 14 15 17 23 22 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 774 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B3800000000000000000000000000600162C00000304000000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BADDB2DE80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,3<I>a</I><I>R</I>,9<I>b</I><I>R</I>)-<I>N</I>-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3<I>a</I>,4,9<I>b</I>-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxidanylidene-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-cyclobutyl-6-keto-7-(3-methoxyphenyl)-3-methylol-1,2,3,3a,4,9b-hexahydropyrrol[2,3-a]indolizine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O4/c1-30-15-7-2-4-13(10-15)16-8-9-19-20-17(11-26(19)23(16)29)18(12-27)21(25-20)22(28)24-14-5-3-6-14/h2,4,7-10,14,17-18,20-21,25,27H,3,5-6,11-12H2,1H3,(H,24,28)/t17-,18-,20+,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XNNIILWKRXYUNT-MMKMLUHNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.20015635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=CC=C3C4C(CN3C2=O)C(C(N4)C(=O)NC5CCC5)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4)C(=O)NC5CCC5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.20015635 30 4 4 0 0 0 0 0 1 -1