53383606 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 73 74 8 8 8 8 8 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 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 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 30 31 31 32 32 33 34 34 34 16 23 15 16 20 29 32 10 15 18 20 26 55 9 10 11 16 12 35 36 14 13 37 38 15 17 39 14 40 41 42 20 43 44 19 45 46 21 47 48 22 49 50 24 51 52 27 53 54 25 56 57 28 58 59 29 60 61 62 63 64 30 65 66 31 67 68 69 33 70 33 34 71 72 73 74 1 1 2 2 2 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 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 2 1 1 1 1 1 8 9 11 10 16 2 1 12 9 17 15 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 73 74 10.5109 7.0468 8.7788 6.1808 3.4782 8.7788 5.3147 9.6448 8.7788 9.6448 10.5911 7.9128 11.1747 10.5911 7.9128 9.6448 7.0468 8.7788 7.9128 6.1808 7.9128 7.0468 10.5109 7.0468 6.1808 4.4487 11.3769 6.1808 3.5827 5.3147 2.6691 2.5 2 2.0933 9.1774 8.3803 11.1285 10.34 7.9128 11.6356 11.6356 10.7837 7.4453 6.6482 8.9909 9.3894 7.7008 7.3022 8.1249 8.5234 6.8347 6.4362 10.2988 9.9003 5.3147 7.2588 7.6574 5.9687 5.5702 4.0502 4.8472 11.6869 11.9138 11.0669 6.3928 6.7913 5.0047 4.7778 5.6247 2.5402 1.3834 2.6597 1.8411 1.5269 3.75 0.75 3.75 1.25 3.7445 0.75 2.75 2.25 2.75 1.25 2.5547 2.25 1.75 0.9453 1.25 3.25 2.75 -0.25 -0.75 2.25 -1.75 -2.25 4.75 -3.25 -3.75 2.25 5.25 -4.75 2.75 -5.25 2.3433 3.9524 3.0864 4.866 3.225 3.225 2.864 3.1216 2.87 1.3353 2.1647 0.3559 3.225 3.225 -0.8326 -0.1423 -0.1674 -0.8577 -2.3326 -1.6423 -1.6674 -2.3577 5.3326 4.6423 3.37 -3.8326 -3.1423 -3.1674 -3.8577 1.775 1.775 4.7131 5.56 5.7869 -5.3326 -4.6423 -4.7131 -5.56 -5.7869 1.7368 3.0216 5.1182 5.4324 4.6138 8 8 6 6 8 8 8 5 5 8 12 29 31 32 29 32 16 17 31 33 33 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 751 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001220000002C0000000000000040018000001E00100000000F0CE19006320C83C004408800A5D258008208002422000888818E0CC80E263A84B53B871928E6D61198A9879DDFC28F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3S,4aS)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,4aS)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3<I>S</I>,4<I>a</I><I>S</I>)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3S,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3S,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-1-octyl-2-oxidanylidene-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,4aS)-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-1-octyl-3,4,5,6-tetrahydro-1-pyrindine-4a-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H40N2O5/c1-4-6-7-8-9-10-16-29-23-12-11-15-27(23,26(32)33-5-2)18-21(25(29)31)17-24(30)28-19-22-14-13-20(3)34-22/h12-14,21H,4-11,15-19H2,1-3H3,(H,28,30)/t21-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CYFKELZCTPDULW-ZBLYBZFDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.29372238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H40N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCN1C2=CCCC2(CC(C1=O)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCN1C2=CCC[C@@]2(C[C@H](C1=O)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.29372238 34 2 2 0 0 0 0 0 1 -1