54661087 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 66 67 68 69 70 71 72 8 8 8 8 8 7 7 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 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 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 20 20 21 22 22 22 23 23 23 24 24 24 25 25 26 27 27 27 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 35 35 17 53 18 19 21 34 35 11 13 19 15 16 21 19 22 46 18 29 47 31 32 33 12 15 36 14 17 37 14 16 38 18 39 40 41 20 42 43 25 44 26 23 24 45 27 48 49 28 50 51 26 52 54 28 55 56 57 58 30 59 60 31 61 62 63 64 34 65 66 35 67 68 69 70 71 72 1 1 2 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 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 11 6 12 15 36 1 1 12 11 17 14 37 2 1 13 6 16 14 38 2 1 14 12 13 18 39 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 60 61 62 63 64 65 66 67 68 69 70 71 72 9.2055 7.2147 3.8379 2 13.7147 5.3379 3.7657 5.3379 8.7147 11.7147 6.0745 7.4735 5.8157 7.2147 4.0413 4.5947 8.3395 7.7147 4.8379 4.5381 2.8225 4.8379 5.2447 3.8434 3.6054 2.7418 4.5015 3.6355 9.2147 10.2147 10.7147 12.2147 12.2147 13.2147 13.2147 6.2945 7.9654 5.5957 6.8162 4.0362 3.427 8.738 7.941 5.056 5.4571 5.9579 9.0247 5.7816 5.6091 3.2268 3.8434 3.5645 9.7425 2.1836 4.9623 4.1371 3.3833 3.0458 8.632 9.3223 10.7973 10.107 10.132 10.8223 12.3223 11.632 11.632 12.3223 13.7973 13.107 13.107 13.7973 -0.6211 -3.3191 1.7364 -1.258 -4.1851 0.8704 -1.3846 2.6024 -2.453 -4.1851 -0.1123 -0.6211 -1.0782 -1.587 -0.4234 -1.9438 -0.1211 -2.453 1.7364 -2.9839 -1.8268 3.4684 4.382 3.573 -3.4478 -2.8653 5.0511 4.5511 -3.3191 -3.3191 -4.1851 -3.3191 -5.0511 -3.3191 -5.0511 0.7088 -0.9985 -1.8992 -2.062 0.1966 -0.3396 0.3539 0.3539 -3.3247 3.5009 2.6024 -1.9161 4.072 4.8836 3.5082 2.953 -4.0664 -0.3111 -3.1349 5.466 5.5527 5.1175 4.3595 -3.5311 -3.9296 -3.107 -2.7085 -4.3971 -4.7957 -2.7085 -3.107 -5.2632 -5.6617 -3.107 -2.7085 -5.6617 -5.2632 8 8 6 5 5 6 8 8 8 8 7 7 11 12 13 14 16 20 21 25 16 21 36 17 38 18 20 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 880 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000001E20000002C5880000580000000800000001E00100800000D28E18006010003C006008800255250008000002002000808810800488A501A00C1001740000E9602988183BE11020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-N11-(3-morpholinopropyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-N11-[3-(4-morpholinyl)propyl]-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,9<I>S</I>,10<I>S</I>,11<I>S</I>)-12-<I>N</I>-cyclopentyl-10-(hydroxymethyl)-11-<I>N</I>-(3-morpholin-4-ylpropyl)-6-oxo-7,12-diazatricyclo[7.2.1.0<SUP>2,7</SUP>]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-12-N-cyclopentyl-10-(hydroxymethyl)-11-N-(3-morpholin-4-ylpropyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-N11-(3-morpholin-4-ylpropyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-N'-cyclopentyl-6-keto-10-methylol-N-(3-morpholinopropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H37N5O5/c31-16-18-20-15-29-19(7-3-8-21(29)32)23(30(20)25(34)27-17-5-1-2-6-17)22(18)24(33)26-9-4-10-28-11-13-35-14-12-28/h3,7-8,17-18,20,22-23,31H,1-2,4-6,9-16H2,(H,26,33)(H,27,34)/t18-,20-,22+,23+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTKWEIPARALZJI-SQMBMXPBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.27946930 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H37N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)NC(=O)N2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NCCCN5CCOCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)NC(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NCCCN5CCOCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.27946930 35 4 4 0 0 0 0 0 1 -1