165200 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 16 16 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 17 5 9 16 14 15 21 17 22 23 6 7 26 11 13 10 27 28 9 13 17 29 30 31 12 15 12 18 14 32 19 33 34 35 36 20 37 20 38 39 40 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 17 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 2.0116 5.5437 6.5317 2.8718 5.5277 4.6616 6.3937 3.7436 4.6457 6.3937 4.6616 5.5277 3.7516 5.5437 7.0116 6.4155 2.8757 3.7516 4.6457 3.7436 6.993 2.0038 3.7359 2 3.732 6.267 7.0043 6.6057 3.7424 5.0466 4.2484 3.2183 7.6294 6.7192 6.956 6.1117 3.2183 4.6481 3.2055 6.4429 7.279 7.5431 1.3929 1.794 3.9502 4.346 2.62 1.9976 1.38 4.352 3.7296 3.112 1.0355 1.0352 -3.1549 2.5388 -0.0063 -0.5063 -0.5063 1.0422 1.563 -1.5063 -1.5063 -2.0063 0.0006 -3.0478 -2.2846 1.5252 1.5388 -2.0131 -3.5755 -3.0547 -4.0422 3.0355 3.0422 4.0355 4.0422 0.4131 -0.6139 0.0763 1.6622 2.0359 2.039 -0.3156 -2.2329 0.9847 1.829 2.0657 -1.6969 -4.1955 -3.3626 -4.3282 -4.5923 -3.7562 3.1408 2.4521 2.4604 3.1522 4.0379 4.6555 4.0331 4.0446 4.6622 4.0398 8 8 5 5 8 8 8 8 8 8 8 8 3 3 5 8 10 10 11 11 12 14 18 19 14 15 26 17 12 15 12 18 14 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07B2000000000000000000000000000000160000000306080000000000058C1F000001E00000000000D28C19E043EC0F30C1000A8033577540082802031022008D8213864980820EAC0D191842008608600C8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N,N-diethyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N,N-diethyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[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>R</I>,9<I>R</I>)-<I>N</I>,<I>N</I>-diethyl-4,7-dimethyl-6,6<I>a</I>,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N,N-diethyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N,N-diethyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N,N-diethyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H27N3O/c1-5-24(6-2)21(25)15-10-17-16-8-7-9-18-20(16)14(12-22(18)3)11-19(17)23(4)13-15/h7-10,12,15,19H,5-6,11,13H2,1-4H3/t15-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VQZYKSWQIQANKB-DNVCBOLYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.215412493 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H27N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.215412493 25 2 2 0 0 0 0 0 1 -1