35715282 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 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 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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 15 15 16 16 17 17 17 18 18 18 20 20 20 21 22 22 22 23 23 24 25 26 26 27 27 27 28 28 28 30 30 30 21 25 12 19 20 26 29 30 29 13 14 19 15 16 39 19 21 46 12 13 15 17 12 14 16 18 31 32 33 34 35 36 37 38 40 41 42 43 44 45 22 27 28 24 23 47 48 24 25 29 26 49 50 51 52 53 54 55 56 57 58 59 1 1 2 2 1 1 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 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 10 12 15 13 17 2 1 11 12 14 16 18 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 5.6783 12.4566 7.2619 3 5.3211 6.9674 8.7619 12.6846 7.2619 10.7837 10.7837 11.7495 9.3497 9.3497 11.7391 12.6671 10.7837 10.7837 7.7619 3 6.2619 3.866 4.732 5.6783 4.732 3.866 2 2.5 5.9889 5.6318 9.5952 8.8109 8.7942 9.5284 12.0098 11.2178 12.8325 13.2822 13.1924 11.4037 10.7837 10.1637 10.1637 10.7837 11.4037 7.5719 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 6.2211 5.8244 5.0424 -1.0493 -3.2056 -1.9766 -0.7445 2.255 1.717 -1.1106 0.0867 -0.2445 -0.74 -1.74 -2.4984 -0.3015 -1.9196 0.4122 -0.9132 0.26 -2.74 -1.1106 0.2555 -0.2445 0.7555 0.2555 0.5602 -0.7445 -1.2445 0.2555 1.1215 1.5107 3.2056 0.2678 0.0053 -2.195 -2.5132 0.97 0.7479 -1.5107 -0.8351 0.4423 0.26 0.88 0.26 -2.74 -3.36 -2.74 0.2924 1.2304 1.2304 -1.7195 -1.7195 0.8755 0.2555 -0.3645 1.4315 1.6584 0.8115 3.0129 3.7949 3.3982 8 8 5 6 8 8 8 1 1 10 11 21 23 23 21 25 17 18 24 24 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 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 2 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 00000371E07B38004000000000000000000000000001200000002C5890000000160048018000001E04100000000E44E1D806038983C004088C0280D05800830080650819008891084CC888263AE0F4998611886EC603E8E967987C1E4F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1S,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[(1S,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1<I>S</I>,5<I>R</I>)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1S,5R)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1S,5R)-1,5-dimethyl-9-oxidanylidene-3,7-diazabicyclo[3.3.1]nonan-3-yl]carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(1S,5R)-9-keto-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O5S/c1-19(2)6-12-13(7-29-19)30-15(14(12)16(25)28-5)23-18(27)24-10-20(3)8-22-9-21(4,11-24)17(20)26/h22H,6-11H2,1-5H3,(H,23,27)/t20-,21+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SOZGAQLJUBLSKI-OYRHEFFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.18279221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)N3CC4(CNCC(C3)(C4=O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CNC[C@](C1=O)(CN(C2)C(=O)NC3=C(C4=C(S3)COC(C4)(C)C)C(=O)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.18279221 30 2 2 0 0 0 0 0 1 -1