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1 1 1 1 1 7 8 9 16 34 1 1 8 7 10 17 35 1 1 9 7 14 12 21 2 1 10 8 11 13 36 1 1 11 10 20 15 22 2 1 14 9 24 18 41 2 1 15 4 11 19 42 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 73 74 75 76 77 78 7.9821 2 9.2713 3.8076 9.6285 10.9176 7.3931 6.5271 7.3931 5.661 4.751 6.5271 5.661 8.3393 4.743 8.3393 6.5431 8.9229 5.6451 3.8242 7.3931 4.7587 2.8763 8.65 2.868 3.8114 10.2963 9.9391 11.2748 9.9856 11.2283 12.2068 10.5605 7.483 7.2664 6.3972 6.9256 6.1285 5.449 5.0504 7.9018 4.7463 8.0883 8.8767 6.7612 7.1523 9.3838 9.3838 5.2478 6.046 4.2324 3.4343 8.0131 7.3931 6.7731 5.3787 4.7635 4.1388 2.6718 2.2647 3.1914 3.8138 4.4314 10.4889 11.4027 11.8815 11.147 9.3963 9.793 10.575 11.3317 10.6216 12.3347 12.8135 12.079 11.0219 10.1464 10.099 1.8921 -3.1598 3.0489 -3.2056 1.354 2.5108 -1.1074 -1.6074 -0.1074 -1.1074 -1.6143 0.3926 -0.1074 0.1973 -2.6559 -1.4122 -2.6489 -0.6074 -3.1767 -1.0502 0.8926 -0.6143 -1.5782 1.1478 -2.6631 -4.2056 0.6097 2.3046 0.816 -0.3408 3.4613 3.6675 4.2056 -1.9527 -2.0268 -0.6824 0.8675 0.8675 0.4752 -0.2151 0.6367 -3.5059 -1.9791 -1.7214 -3.2293 -2.5334 -1.0222 -0.1927 -3.6527 -3.6496 -0.5835 -0.5682 0.8926 1.5126 0.8926 -0.6191 0.0057 -0.6095 -0.9929 -1.6795 -4.208 -4.8256 -4.2032 1.1991 0.2093 0.9438 1.4226 -0.1482 -0.9301 -0.5334 2.0493 3.3334 3.0608 3.7954 4.2742 4.6197 4.6671 3.7915 6 5 5 6 5 5 6 7 8 9 10 11 14 15 34 35 21 36 22 24 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 810 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B30000000000000000000000000000001800000003C6080000000000060F00000001E00100000000F28C18004030003C000000800011010000000000000000000810800008000120080000400000817228000011889C09F80000000000000009000048000240001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-isopropyl-N-(isopropylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-[oxo-(propan-2-ylamino)methyl]-N-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,3<I>a</I><I>S</I>,3<I>b</I><I>S</I>,5<I>a</I><I>R</I>,9<I>a</I><I>R</I>,9<I>b</I><I>S</I>,11<I>a</I><I>S</I>)-6,9<I>a</I>,11<I>a</I>-trimethyl-7-oxo-<I>N</I>-propan-2-yl-<I>N</I>-(propan-2-ylcarbamoyl)-2,3,3<I>a</I>,3<I>b</I>,4,5,5<I>a</I>,8,9,9<I>b</I>,10,11-dodecahydro-1<I>H</I>-indeno[5,4-f]quinoline-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxidanylidene-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-isopropyl-N-(isopropylcarbamoyl)-7-keto-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WMPQMBUXZHMEFZ-YJPJVVPASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.34609231 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H45N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NC(=O)N(C(C)C)C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)N4C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.34609231 33 7 7 0 0 0 0 0 1 -1