53383603 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 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 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 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 31 31 32 32 33 33 34 15 22 14 15 19 9 14 17 19 25 55 8 9 10 15 11 35 36 13 12 37 38 14 16 39 13 40 41 42 19 43 44 18 45 46 20 47 48 21 49 50 23 51 52 26 53 54 24 56 57 27 58 59 28 60 61 62 63 64 29 65 66 30 31 67 68 69 32 70 33 71 34 72 34 73 74 1 1 2 2 2 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 1 2 1 2 1 1 1 1 7 8 10 9 15 2 1 11 8 16 14 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 10.6603 7.1962 8.9282 6.3301 8.9282 5.4641 9.7942 8.9282 9.7942 10.7404 8.0622 11.3241 10.7404 8.0622 9.7942 7.1962 8.9282 8.0622 6.3301 8.0622 7.1962 10.6603 7.1962 6.3301 4.5981 11.5263 6.3301 3.732 5.4641 2.866 3.732 2 2.866 2 9.3267 8.5297 11.2778 10.4894 8.0622 11.7849 11.7849 10.9331 7.5947 6.7976 9.1403 9.5388 7.8501 7.4516 8.2742 8.6728 6.9841 6.5856 10.4482 10.0497 5.4641 7.4082 7.8067 6.1181 5.7196 4.1996 4.9966 11.8363 12.0632 11.2163 6.5422 6.9407 5.1541 4.9272 5.7741 2.866 4.269 1.4631 2.866 1.4631 3.75 0.75 3.75 1.25 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 2.25 3.75 2.75 4.25 3.75 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 1.63 4.06 2.44 4.87 4.06 6 6 8 8 8 8 8 8 7 11 28 28 30 31 32 33 15 16 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 728 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07B38000000000000000000000000000001000000003C4000000000000040010000001E00100000000F08E19806320883C00400880225D2580082000020020008888108048808203A80911186200866D6008888079DDFC28F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3S,4aS)-3-[2-(benzylamino)-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)-1-octyl-2-oxo-3-[2-oxo-2-[(phenylmethyl)amino]ethyl]-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-(benzylamino)-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-(benzylamino)-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)-1-octyl-2-oxidanylidene-3-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]-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)-3-[2-(benzylamino)-2-keto-ethyl]-2-keto-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/C28H40N2O4/c1-3-5-6-7-8-12-18-30-24-16-13-17-28(24,27(33)34-4-2)20-23(26(30)32)19-25(31)29-21-22-14-10-9-11-15-22/h9-11,14-16,23H,3-8,12-13,17-21H2,1-2H3,(H,29,31)/t23-,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZHQVDBBXWIHPE-LXFBAYGMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.29880776 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H40N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCN1C2=CCCC2(CC(C1=O)CC(=O)NCC3=CC=CC=C3)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=CC=C3)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.29880776 34 2 2 0 0 0 0 0 1 -1