9681 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 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 18 25 53 6 10 17 15 16 23 18 22 41 7 8 27 12 14 11 28 29 10 14 18 30 31 32 13 16 13 19 15 33 20 34 35 36 37 21 38 21 39 40 24 25 42 43 44 45 26 46 47 48 49 50 51 52 2 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 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 6 3 7 8 27 1 1 9 10 14 18 30 1 1 22 5 24 25 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 3.7398 2.8602 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 8.7398 8.1436 4.6038 5.4798 6.3739 5.4718 3.732 8.7212 2.868 3.7282 2 7.9952 8.7324 8.3339 5.4706 6.7748 5.9766 4.9465 9.3576 8.4474 8.6841 7.8399 4.9465 6.3762 4.9337 5.1357 3.7344 8.1711 9.0072 9.2713 2.4712 3.2683 4.3392 3.938 2.3079 1.4619 1.6921 2.8578 0.4805 3.9772 0.4803 -3.7099 1.9838 -0.5612 -1.0612 -1.0612 0.4872 1.008 -2.0612 -2.0612 -2.5612 -0.5544 -3.6028 -2.8396 0.9702 0.9839 -2.5681 -4.1305 -3.6097 2.4805 -4.5972 1.9772 3.4805 2.4738 -0.1419 -1.1689 -0.4786 1.1072 1.4809 1.484 -0.8706 -2.7879 0.4297 1.274 1.5107 -2.2519 -4.7505 -3.9176 2.2959 1.8605 -4.8831 -5.1472 -4.3112 1.5007 1.5038 3.3752 4.0639 3.012 2.7818 1.9357 4.5972 8 8 5 5 8 8 8 8 8 8 8 8 5 4 4 6 9 11 11 12 12 13 15 19 20 22 15 16 27 18 13 16 13 19 15 20 21 21 5 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.12.21 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.12.21 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.12.21 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.12.21 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.12.21 00000371E07B3000000000000000000000000000000160000000306080000000000058C1F000001E00100800000D28E19E063EC0F3CC1200A8033577540082802031022008D8A13864980A30EAC0D191846008649600D8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2011.12.21 (6aR,9R)-N-[(1S)-1-(hydroxymethyl)propyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2011.12.21 (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2011.12.21 (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2011.12.21 (6aR,9R)-4,7-dimethyl-N-[(2S)-1-oxidanylbutan-2-yl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2011.12.21 (6aR,9R)-4,7-dimethyl-N-[(1S)-1-methylolpropyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide InChI Standard 1 1.0.4 InChI nist.gov 2011.12.21 InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2011.12.21 KPJZHOPZRAFDTN-ZRGWGRIASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.12.21 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 353.210327 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 C21H27N3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 353.45798 SMILES Canonical 1 1.7.6 OEChem openeye.com 2011.12.21 CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2011.12.21 CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.12.21 57.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 353.210327 26 3 3 0 0 0 0 0 1 2