71500482 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 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 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 2 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 15 15 15 17 17 18 18 19 19 19 20 20 20 22 22 23 23 24 24 25 25 25 26 26 27 27 27 28 28 29 29 30 31 31 32 32 33 34 35 35 36 36 37 38 38 38 16 25 14 16 21 33 36 12 14 20 21 27 55 9 10 12 16 11 39 40 13 41 42 14 19 43 17 15 44 45 18 46 47 18 48 49 50 21 51 52 22 53 54 23 24 26 29 28 56 57 58 59 30 31 33 60 61 30 62 32 63 64 34 65 34 66 35 67 37 68 37 38 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 8 9 10 12 16 1 1 11 9 14 19 43 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 5.0567 6.8547 3.3246 5.9829 9.4903 5.0846 7.715 4.1906 5.0846 3.4088 5.9906 4.1906 2.4339 5.9906 2 4.1906 3.4088 2.4339 6.8547 5.073 6.8509 5.9332 5.9216 6.805 5.0567 6.7818 7.7111 7.6651 5.0058 7.6536 6.7858 4.9858 8.5752 5.8818 8.6759 10.1566 9.6532 11.1515 5.4782 4.68 3.8936 3.1398 6.5282 2.4339 1.8294 1.5153 1.5153 3.5468 1.8294 2.4339 7.069 7.4649 4.4637 4.8543 8.2531 6.8121 5.6767 5.0567 4.4367 7.4968 7.101 8.2056 4.4762 8.1869 7.3228 4.4441 5.877 8.2136 9.9032 11.0891 11.7684 11.2139 2.188 -0.8361 2.188 2.7088 3.8156 -0.8466 2.7155 0.688 1.2227 1.3115 0.7088 -0.312 1.089 -0.3328 0.188 1.688 -0.9355 -0.7129 1.2122 -1.8466 2.2122 -2.3566 -3.3565 -1.8666 3.188 -3.8665 3.7155 -2.3766 -3.8528 -3.3765 -4.9081 -4.8942 4.2188 -5.4254 5.2137 4.5613 5.4254 4.4606 1.7017 1.6925 1.6981 1.8701 0.3999 1.709 1.227 0.5746 -0.1985 -1.5399 -0.8509 -1.333 0.6304 1.3222 -1.7319 -2.4267 2.4076 -1.2466 3.188 3.808 3.188 4.2973 3.6055 -2.0728 -3.5304 -3.6927 -5.2181 -5.1959 -6.0454 5.6268 5.9928 3.8438 4.3982 5.0775 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 11 22 22 23 23 24 26 26 28 29 31 32 33 35 36 33 36 16 19 23 24 26 29 28 30 31 30 32 34 34 35 37 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 918 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001200000003C6080000400000000C1D400001E00100000000F0CC19806320CC3C004408802A5D258008208002422000888818E0CC80E263A84B53B873928E6D61198A9879DDFE28F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aS)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-1-(1-naphthylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aS)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-1-(1-naphthalenylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[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>S</I>)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-1-(naphthalen-1-ylmethyl)-2-oxidanylidene-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aS)-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-1-(1-naphthylmethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H34N2O5/c1-21-14-15-25(38-21)19-32-28(34)17-24-18-31(30(36)37-2)16-7-3-4-13-27(31)33(29(24)35)20-23-11-8-10-22-9-5-6-12-26(22)23/h5-6,8-15,24H,3-4,7,16-20H2,1-2H3,(H,32,34)/t24-,31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JTJIYFHUUORUAZ-DLLPINGYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.24677219 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H34N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)CNC(=O)CC2CC3(CCCCC=C3N(C2=O)CC4=CC=CC5=CC=CC=C54)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)CNC(=O)C[C@H]2C[C@]3(CCCCC=C3N(C2=O)CC4=CC=CC5=CC=CC=C54)C(=O)OC 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 2021.05.07 514.24677219 38 2 2 0 0 0 0 0 1 -1