10019984 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 15 15 15 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 16 5 9 15 14 17 38 16 19 40 6 7 26 11 13 10 27 28 9 13 16 29 30 31 12 17 12 18 14 32 20 33 34 35 36 21 37 22 23 39 21 41 42 24 43 44 25 45 46 47 48 49 50 51 52 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 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 6 7 26 1 1 8 9 13 16 29 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 3.7398 7.2719 8.2599 4.6 7.2558 6.3898 8.1219 5.4718 6.3739 8.1219 6.3898 7.2558 5.4798 7.2719 8.1436 4.6038 8.7398 5.4798 3.732 6.3739 5.4718 3.7282 2.868 2.8602 2 7.9952 8.7324 8.3339 5.4706 6.7748 5.9766 4.9465 8.4474 8.6841 7.8399 9.3576 4.9465 8.5459 4.2678 5.1357 6.3762 4.9337 4.3392 3.938 2.4712 3.2683 3.1682 2.3221 2.5523 2.3079 1.4619 1.6921 0.6219 0.6217 -3.5685 2.1253 -0.4198 -0.9198 -0.9198 0.6286 1.1494 -1.9198 -1.9198 -2.4198 -0.413 -3.4613 1.1116 1.1253 -2.6982 -2.4267 2.6219 -3.9891 -3.4683 3.6219 2.1186 4.1186 2.6152 -0.0005 -1.0275 -0.3372 1.2486 1.6223 1.6254 -0.7292 0.5711 1.4154 1.6521 -2.6465 -2.1105 -4.1186 2.934 2.4373 -4.6091 -3.7762 3.5166 4.2053 1.6421 1.6452 4.6567 4.4265 3.5804 3.1534 2.9232 2.0771 8 8 5 5 8 8 8 8 8 8 8 8 3 3 5 8 10 10 11 11 12 14 18 20 14 17 26 16 12 17 12 18 14 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 541 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000000000000000000000000000000160000000306080000000000058C1F000001E00100000000D28C19E043EC0F3C99000A8033577540082802031022008D9A13864980820EAC0D191842008609600C8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,9R)-N-(1-ethylpropyl)-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 2021.05.07 (6aR,9R)-7-methyl-N-pentan-3-yl-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 2021.05.07 (6<I>a</I><I>R</I>,9<I>R</I>)-7-methyl-<I>N</I>-pentan-3-yl-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 2021.05.07 (6aR,9R)-7-methyl-N-pentan-3-yl-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 2021.05.07 (6aR,9R)-7-methyl-N-pentan-3-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 2021.05.07 (6aR,9R)-N-(1-ethylpropyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H27N3O/c1-4-15(5-2)23-21(25)14-9-17-16-7-6-8-18-20(16)13(11-22-18)10-19(17)24(3)12-14/h6-9,11,14-15,19,22H,4-5,10,12H2,1-3H3,(H,23,25)/t14-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZQONRMXCBQXYCK-AUUYWEPGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.215412493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H27N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.215412493 25 2 2 0 0 0 0 0 1 -1