60193492 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 8 8 8 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 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 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 27 28 28 29 30 30 31 31 32 32 33 34 34 34 13 50 14 29 34 7 10 14 9 12 42 7 8 9 35 11 36 10 37 38 13 39 40 41 12 15 16 43 44 17 18 45 19 46 20 47 48 19 21 49 22 23 26 24 51 25 52 27 53 27 54 28 55 29 30 31 32 56 33 57 33 58 59 60 61 62 1 1 2 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 1 1 2 1 2 1 1 1 1 1 1 1 2 1 3 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 6 7 8 9 35 1 1 7 4 6 11 36 1 1 9 5 13 6 39 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 7.5673 5.2462 9.3037 4.889 7.5673 5.8352 5.8352 4.889 6.7012 4.3054 6.7012 7.5673 6.7012 4.5783 6.6852 8.4773 3.5998 7.5832 8.4853 3.2892 7.5794 3.957 2.3107 3.6464 2 7.5755 2.6678 7.5717 8.4358 6.7037 8.4319 6.6999 7.564 10.1678 5.7453 5.7453 4.3516 5.14 7.2382 3.8445 3.8445 8.1042 6.0907 6.4892 6.1447 9.0106 2.986 3.5793 9.0234 7.5673 4.5637 1.8966 4.0604 1.3933 2.4752 6.168 8.9676 6.1617 7.5616 10.4799 10.7035 9.8557 -4.7246 0.2749 3.3513 -1.4199 -2.7246 -2.7246 -1.7246 -3.0293 -3.2246 -2.2246 -1.2246 -1.7246 -4.2246 -0.4694 -0.1831 -1.2178 -0.2631 0.3446 -0.1762 0.6874 1.3446 1.4317 0.8936 2.3822 1.8441 2.3446 2.5884 3.3446 3.848 3.8413 4.848 4.8413 5.3446 3.8546 -3.5698 -0.8794 -3.3386 -3.5962 -3.5346 -1.8099 -2.6393 -3.0346 -4.117 -4.8072 0.1207 -1.534 -0.3505 -0.8828 0.1318 -5.3446 1.3038 0.4321 2.8437 1.972 3.1777 3.5292 5.16 5.1492 5.9646 3.3189 4.1667 4.3904 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 9 11 11 12 15 16 18 20 20 22 23 24 25 28 28 29 30 31 32 35 36 13 12 15 16 18 19 19 22 23 24 25 27 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 766 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C60C1000000000058B15000001E00100800000D2CE1980632C683C00600C812255250088208002122000888810E6C880E3632C4F59B84702864D611D8E807B8D8F28E08000200000A00001000040000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenyl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3<I>a</I><I>S</I>,4<I>R</I>,9<I>b</I><I>S</I>)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3<I>a</I>,4,5,9<I>b</I>-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenyl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3aS,4R,9bS)-8-[2-(2-methoxyphenyl)ethynyl]-4-methylol-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenyl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H28N2O3/c1-34-27-10-6-5-9-22(27)13-11-21-12-14-25-24(17-21)29-23(26(19-32)30-25)15-16-31(29)28(33)18-20-7-3-2-4-8-20/h2-10,12,14,17,23,26,29-30,32H,15-16,18-19H2,1H3/t23-,26-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADRXWOYBHVFFAG-FSEMWLHASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.20999276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H28N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C#CC2=CC3=C(C=C2)NC(C4C3N(CC4)C(=O)CC5=CC=CC=C5)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C#CC2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)CC5=CC=CC=C5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.20999276 34 3 3 0 0 0 0 0 1 -1