54620490 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 8 8 8 8 7 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 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 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 24 24 25 25 25 26 26 27 27 28 29 30 31 31 32 32 33 33 34 34 35 35 37 37 37 14 22 21 24 69 36 37 13 15 18 17 20 21 22 28 9 10 13 38 11 39 40 12 41 42 12 43 44 45 46 47 48 15 16 49 50 51 17 19 52 53 54 55 56 57 58 59 60 24 25 61 23 23 26 62 63 64 65 66 27 67 28 29 68 30 31 32 33 34 70 35 71 36 72 36 73 74 75 76 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 3 1 2 1 1 1 2 1 2 1 1 1 1 1 1 14 1 15 16 49 1 1 16 14 19 17 52 2 1 20 6 25 24 61 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 75 76 6.5792 9.5168 11.6923 8.0222 5.2888 9.1923 6.1258 3.6158 2.8387 3.2574 2 2.2588 4.5817 6.9619 6.2548 7.8858 8.8096 5.03 7.8858 10.1923 8.8096 6.9619 7.8858 10.6923 10.6923 8.0376 7.2162 6.2538 7.3505 7.4848 7.6192 8.5445 6.8282 8.6789 6.9625 7.8879 7.2312 3.7447 3.2771 2.4485 3.1605 3.8563 1.7185 1.4212 1.6464 2.2913 5.0896 4.3197 6.3538 6.7626 5.9928 8.4013 9.4243 8.8906 4.4312 4.8696 5.6289 8.5058 7.8858 7.2658 9.8823 10.8 10.1097 10.1554 11.0023 11.2293 8.6131 5.7605 12.0023 9.035 6.2545 9.2526 6.4721 6.8519 6.7408 7.6106 3.5426 1.9116 4.4086 -5.3805 4.9148 3.5426 1.9974 5.363 5.9924 4.4295 5.4477 4.4818 5.6219 4.4665 5.1736 4.8492 4.4665 3.9488 5.8492 3.5426 2.6187 2.6187 2.236 4.4086 2.6766 1.2055 0.5651 0.9637 -0.4259 -1.4168 -2.4077 -2.7869 -3.0196 -3.7778 -4.0105 -4.3896 -5.9924 5.9695 6.4308 6.4742 3.8171 4.269 6.0001 5.2255 4.3848 3.8626 5.9775 6.1838 4.3455 5.5292 5.7355 5.1936 4.5474 5.0812 4.1093 3.35 3.7884 5.8492 6.4692 5.8492 3.0056 5.0192 4.6207 2.3666 2.1396 2.9866 0.9749 0.5881 4.9455 -2.4075 -2.7845 -4.0128 -4.3898 -5.5019 -6.3717 -6.4828 8 8 5 5 6 8 8 8 8 8 8 8 8 8 8 7 7 14 16 20 22 23 26 27 31 31 32 33 34 35 22 28 15 19 25 23 26 27 28 32 33 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 795 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001800000003C400000000016000001C000001E00000800000D3CE19A063E8693081600E8123177540882882035202008D8212E4CD80E36FEC4F59B8F79E8E6E611D8E9C798D1000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>S</I>)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2<I>H</I>-pyrido[2,3-b][1,5]oxazocin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H39N3O4/c1-21-17-33(22(2)20-34)30(35)27-15-25(10-9-23-11-13-26(36-4)14-12-23)16-31-29(27)37-28(21)19-32(3)18-24-7-5-6-8-24/h11-16,21-22,24,28,34H,5-8,17-20H2,1-4H3/t21-,22-,28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AZUAACLSGPQINZ-VPYPWEPUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.29405673 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H39N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)OC1CN(C)CC4CCCC4)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.29405673 37 3 3 0 0 0 0 0 1 -1