60157302 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 8 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 2 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 23 23 23 24 24 24 25 25 25 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 34 34 35 11 12 22 32 21 22 26 27 35 14 21 25 26 28 29 12 13 14 22 11 16 17 36 18 37 24 38 15 39 40 18 21 23 41 19 42 43 20 44 45 46 20 47 48 49 50 26 51 52 53 54 55 27 56 57 33 30 58 59 31 60 61 31 62 63 64 65 66 67 68 34 69 35 70 71 1 1 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 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 9 12 13 14 22 1 1 11 1 10 18 37 1 1 12 1 9 24 38 1 1 15 13 21 23 41 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 9.7128 7.0468 5.3147 8.2548 4.4487 5.2672 7.0468 3.5827 7.9128 10.5769 9.7128 8.8067 7.0468 7.9128 6.1808 11.492 10.6776 8.8067 12.1583 11.6549 6.1808 7.9128 5.3147 9.4407 7.0468 4.4487 6.1808 2.6691 3.4782 2 2.5 7.0468 6.0762 5.0981 4.5981 10.0556 10.4497 9.4163 6.6482 7.4453 6.1808 11.1841 11.995 10.6104 10.0576 8.7996 12.5749 12.6585 12.2204 11.4611 4.9162 5.7133 8.9612 9.8338 9.9202 7.6574 7.2588 2.9791 2.1675 3.543 4.0982 1.5851 1.4984 1.9336 2.6916 6.4268 7.0468 7.6668 6.537 4.8459 3.9815 -0.872 -2.3512 0.6488 -2.7909 0.1488 1.742 0.6488 -1.3512 -0.8512 0.6729 0.1696 -1.3859 -1.3512 0.1488 -0.8512 0.2697 1.6678 0.6834 1.0154 1.8795 0.1488 -1.8512 -1.3512 -2.1592 1.6488 -0.8512 2.1488 -0.9445 -2.3457 -1.6876 -2.5537 -3.3512 3.1433 3.3512 2.4852 1.0086 -0.254 -1.4994 -1.8262 -1.8262 -1.4712 -0.2684 -0.0928 2.2842 1.6655 1.3034 0.5563 1.3818 2.1339 2.4684 -1.8262 -1.8262 -2.5523 -2.6387 -1.7662 1.5411 2.2314 -0.4075 -0.5801 -2.9623 -2.3457 -1.2269 -2.052 -2.8058 -3.1433 -3.3512 -3.9712 -3.3512 3.5582 3.9176 2.4204 8 8 6 5 6 6 8 8 8 6 6 9 11 12 15 27 33 34 27 35 22 37 24 23 33 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 862 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 0 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 00000371F07B38000000000000000000000000000001E24400002C4000000000000000818000001E00000000000F1CE19006320C830004408800ADD2D8008208002422000888018E0CC80E263E84B53B871928E7E61198A9879DDF02CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furylmethyl)-5-methyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furanylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>S</I>)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxidanylidene-3-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furfuryl)-2-keto-3-(2-keto-2-pyrrolidino-ethyl)-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H36N2O6/c1-18-27(26(32)33-2)16-20(14-24(30)28-11-5-6-12-28)25(31)29(17-21-10-7-13-34-21)23(27)15-22(35-18)19-8-3-4-9-19/h7,10,13,15,18-20,22H,3-6,8-9,11-12,14,16-17H2,1-2H3/t18-,20+,22-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QFWLFXQWNRPAAW-NPDDUZGJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.25733687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H36N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)C3CCCC3)CC4=CC=CO4)CC(=O)N5CCCC5)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C3CCCC3)CC4=CC=CO4)CC(=O)N5CCCC5)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.25733687 35 4 4 0 0 0 0 0 1 -1