60192587 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 63 64 65 66 67 68 69 70 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 18 18 19 20 20 20 21 21 22 23 23 23 24 24 25 25 25 26 27 27 28 28 29 29 30 30 31 32 32 32 33 33 33 34 34 34 15 51 17 19 26 34 10 12 16 13 14 19 17 23 50 28 32 33 10 11 13 35 14 36 12 15 37 17 38 39 40 18 41 42 20 43 44 22 45 21 46 47 48 22 24 49 25 52 53 26 27 28 54 55 29 30 56 57 58 31 59 31 60 61 62 63 64 65 66 67 68 69 70 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 13 11 35 2 1 10 5 14 9 36 2 1 11 9 12 15 37 1 1 12 5 11 17 38 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 9.2899 8.0017 5.652 4.9368 6.8266 6.0169 9.403 12.5676 7.326 6.5169 8.1287 7.8207 7.0169 5.7079 9.0803 6.2402 8.4084 4.6925 5.332 6.6485 4.3115 3.9896 9.9908 3.6452 10.9853 3.9579 2.6663 11.5731 3.2916 2 2.3127 13.1554 12.9743 5.2495 8.0143 5.8299 8.5665 7.5394 7.6234 6.9521 9.1655 9.6998 5.8087 5.7268 4.5078 6.0826 6.9017 7.2145 3.3836 9.6551 9.8798 9.4335 10.1616 11.5425 10.8144 2.4724 11.0158 11.744 3.4855 1.3931 1.8996 12.6538 13.5198 13.657 13.5407 13.2265 12.4079 5.8384 5.4434 4.6606 0.7375 -3.2154 2.7219 3.4655 -1.4937 0.9897 -2.1974 -3.6063 0.0387 -0.5491 -0.5477 -1.4929 0.9897 0.0387 -0.2403 -2.3038 -2.3019 -0.1936 1.7745 -3.2166 1.5658 0.5751 -3.0064 2.3115 -2.9018 3.2614 2.1074 -3.7109 4.0071 2.8531 3.8029 -4.4154 -2.6928 4.4154 0.5374 -1.0496 -0.9867 -2.0454 1.1186 1.6064 -0.8544 -0.263 -1.8585 -2.6514 -0.7854 -3.4698 -3.7826 -2.9634 0.4439 -1.6309 0.928 -3.2782 -3.6024 -2.6301 -2.3059 1.5184 -3.9826 -4.3068 4.596 2.7265 4.2653 -4.7798 -4.9169 -4.0509 -2.945 -2.1264 -2.4406 4.2215 5.0043 4.6092 8 8 6 6 6 5 8 8 8 8 8 8 8 8 8 8 6 6 9 10 11 12 14 18 19 21 24 24 26 27 29 30 14 19 35 36 15 17 18 22 21 22 26 27 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 826 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800000000000000000000000000000162C00000304000000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BAD9A29E80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,3<I>a</I><I>R</I>,9<I>b</I><I>R</I>)-<I>N</I>-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3<I>a</I>,4,9<I>b</I>-tetrahydro-2<I>H</I>-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-[3-(dimethylamino)propyl]-1-ethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,3aR,9bR)-N-[3-(dimethylamino)propyl]-1-ethyl-6-keto-7-(2-methoxyphenyl)-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H36N4O4/c1-5-29-23-19(20(16-31)24(29)25(32)27-13-8-14-28(2)3)15-30-21(23)12-11-18(26(30)33)17-9-6-7-10-22(17)34-4/h6-7,9-12,19-20,23-24,31H,5,8,13-16H2,1-4H3,(H,27,32)/t19-,20-,23+,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VMNMTZQBUZBBIG-JVODISISSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.27365564 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H36N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2C(CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)C(C1C(=O)NCCCN(C)C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]([C@H]1C(=O)NCCCN(C)C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.27365564 34 4 4 0 0 0 0 0 1 -1