201111 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 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 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 18 22 6 10 17 15 16 22 18 23 24 7 8 28 12 14 11 29 30 10 14 18 31 32 33 13 16 13 19 15 34 20 35 36 37 38 21 39 21 40 41 25 26 42 43 27 44 45 46 47 48 49 50 51 52 53 54 2 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 1 6 3 7 8 28 1 1 9 10 14 18 31 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 54 2.0116 6.4553 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 7.992 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 1.3929 1.794 3.9502 4.346 7.9647 8.6114 8.0194 2.62 1.9976 1.38 4.352 3.7296 3.112 1.4571 -4.4637 1.4568 -2.7334 2.9604 0.4153 -0.0847 -0.0847 1.4637 1.9846 -1.0847 -1.0847 -1.5847 0.4221 -2.6262 -1.8631 1.9468 1.9604 -1.5916 -3.154 -2.6332 -3.6206 3.457 3.4637 -3.6648 4.457 4.4637 0.8346 -0.1924 0.4979 2.0837 2.4574 2.4605 0.106 -1.8113 1.4063 2.2505 2.4872 -1.2754 -3.774 -2.9411 3.5624 2.8736 2.8819 3.5737 -4.2842 -3.6921 -3.0454 4.4594 5.077 4.4546 4.4661 5.0837 4.4613 8 8 5 5 8 8 8 8 8 8 8 8 4 4 6 9 11 11 12 12 13 15 19 20 15 16 28 18 13 16 13 19 15 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 642 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07B3000000000000000000000000000000160000000306080000000000058C1F000001E00000000000D28C19E043EC0F30C1000A8033577540082802031022008D8213864980820EAC0D191842008608600C8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-4-acetyl-N,N-diethyl-7-methyl-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)-4-acetyl-N,N-diethyl-7-methyl-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>)-4-acetyl-<I>N</I>,<I>N</I>-diethyl-7-methyl-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)-4-acetyl-N,N-diethyl-7-methyl-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)-4-ethanoyl-N,N-diethyl-7-methyl-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)-4-acetyl-N,N-diethyl-7-methyl-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/C22H27N3O2/c1-5-24(6-2)22(27)16-10-18-17-8-7-9-19-21(17)15(13-25(19)14(3)26)11-20(18)23(4)12-16/h7-10,13,16,20H,5-6,11-12H2,1-4H3/t16-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FJOWXGYLIWJFCH-OXQOHEQNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.21032711 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H27N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.5 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(=O)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(=O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.21032711 27 2 2 0 0 0 0 0 1 -1