16759307 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 8 8 8 8 8 7 7 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 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 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 20 20 20 21 21 21 22 22 22 22 23 23 23 25 25 26 26 27 27 28 28 28 29 30 30 31 31 32 33 33 33 34 34 35 35 36 37 38 38 39 39 40 40 41 41 42 43 12 17 12 54 18 19 24 11 15 18 12 14 19 17 24 55 23 26 33 36 37 73 12 13 44 16 45 46 18 20 47 16 48 49 50 51 19 21 25 52 53 56 57 58 24 26 29 59 27 28 60 34 35 61 62 29 30 31 63 64 65 32 38 32 37 36 66 67 68 40 69 41 70 39 71 42 72 42 74 43 75 43 76 77 78 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 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 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 11 6 12 13 44 3 1 12 1 2 7 11 1 1 14 7 18 20 47 1 1 17 1 19 8 21 2 1 22 24 29 26 59 2 1 23 9 28 27 60 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 77 78 4.3933 3.371 4.5851 6.8554 5.3743 3.5724 5.195 6.2345 8.9064 9.8945 3.4717 4.283 2.4996 5.2956 2.6617 2 5.3666 4.4844 5.861 6.2076 5.1624 7.1063 8.8904 6.2384 6.3083 8.0084 8.0244 9.7564 7.1144 8.0244 9.7564 8.8904 9.7782 7.2203 5.497 8.9064 10.3743 7.1144 8.0084 7.321 5.5977 7.1063 6.5097 4.0371 1.9338 2.6923 5.7986 2.9685 2.1582 1.5832 1.4997 6.3599 6.8259 3.3086 6.7703 4.5555 5.0359 5.7694 6.5712 9.6298 8.4094 7.6111 10.367 9.9685 6.581 10.082 10.3187 9.4744 7.7233 4.9316 10.9922 6.581 10.1805 8.0108 7.8864 5.0947 6.5682 6.5721 0.5772 1.1549 4.5499 1.3442 -1.6248 3.1448 1.9754 -0.1215 -1.6251 -5.8153 2.1498 1.5652 1.9419 2.9704 3.5432 2.8013 0.3751 3.555 1.2375 3.3806 -0.6038 -1.6182 -2.6666 -1.1215 4.3755 -1.0974 -3.1666 -3.1666 -2.6598 -4.1666 -4.1666 -4.6666 -1.1352 4.7858 4.9602 -5.7081 -4.945 -4.6735 -6.2359 5.7807 5.9551 -5.7151 6.3654 2.4042 1.6884 1.3526 2.6079 4.082 3.905 3.2604 2.4351 2.7796 3.4262 0.5381 0.1906 -0.4772 -1.2107 -0.7304 -1.9313 -2.2473 -0.6245 -0.6214 -3.2743 -2.584 -2.976 -1.6756 -0.8314 -0.5947 4.4233 4.7058 -4.8932 -4.3573 -6.3654 -6.8559 6.035 6.3176 -6.023 6.9822 8 8 3 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 14 17 22 23 25 25 30 30 31 31 32 34 35 36 38 39 40 41 36 37 13 2 20 8 24 60 34 35 32 38 32 37 36 40 41 39 42 42 43 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000000000000000000000000162C580003C60C1020000000058C1F400001E00100800000D2CC19E043EC8F3C99600A8033577540282802031022008D9A1F864991A60FAC0D1B59F6008649600DCC8079898C28E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,9S)-N-[(2R,4S,7R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,9S)-N-[(2R,4S,7R)-2-hydroxy-4-methyl-5,8-dioxo-7-(phenylmethyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>a</I><I>S</I>,9<I>S</I>)-<I>N</I>-[(2<I>R</I>,4<I>S</I>,7<I>R</I>)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodecan-4-yl]-7-methyl-6,6<I>a</I>,8,9-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,9S)-N-[(2R,4S,7R)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,9S)-7-methyl-N-[(2R,4S,7R)-4-methyl-2-oxidanyl-5,8-bis(oxidanylidene)-7-(phenylmethyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS,9S)-N-[(2R,4S,7R)-7-benzyl-2-hydroxy-5,8-diketo-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27?,32-,33+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XCGSFFUVFURLIX-LQQUQIEXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 581.26381923 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H35N5O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 581.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]1(C(=O)N2[C@@H](C(=O)N3CCCC3[C@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 581.26381923 43 6 5 1 0 0 0 0 1 -1