54661088 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 15 12 36 2 1 12 11 14 17 37 1 1 13 6 14 16 38 1 1 14 12 18 13 39 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 63 64 65 66 67 68 69 70 71 72 4.7215 6.7124 10.0891 11.9271 0.2124 8.5891 10.1614 8.5891 5.2124 2.2124 7.8525 6.4536 8.1113 6.7124 9.8858 9.3324 5.5876 6.2124 9.0891 9.389 11.1045 9.0891 8.6824 10.0837 10.3217 11.1852 9.4255 10.2916 4.7124 3.7124 3.2124 1.7124 1.7124 0.7124 0.7124 7.6325 5.9617 8.3313 7.1109 9.8908 10.5001 5.189 5.9861 8.871 8.47 7.9691 4.9024 8.1455 8.318 10.7003 10.0837 10.3625 4.1846 11.7435 8.9648 9.79 10.5437 10.8812 5.295 4.6047 3.1298 3.8201 3.795 3.1047 1.6047 2.295 2.295 1.6047 0.1298 0.8201 0.8201 0.1298 -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 (1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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>S</I>,9<I>R</I>,10<I>R</I>,11<I>R</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 (1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTKWEIPARALZJI-NEKRIBJYSA-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