56835587 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 71 72 73 74 75 76 77 78 79 80 16 8 8 8 7 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 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 1 1 1 1 1 1 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 31 32 32 33 33 34 35 36 37 37 38 38 38 39 39 39 2 5 15 18 67 24 10 12 16 19 24 25 26 27 28 31 37 38 39 11 14 40 13 16 13 41 42 17 18 43 44 20 21 22 23 19 45 46 47 24 48 49 50 51 52 53 54 55 56 29 30 27 57 58 28 59 60 61 62 63 64 32 65 33 66 68 69 70 34 35 34 71 72 36 37 73 74 75 76 77 78 79 80 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 1 2 5 15 -1 3 1 10 5 14 11 40 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 9.726 10.226 9.7422 3.732 8.726 5.4641 4.5981 4.5981 2.866 8.1424 7.1962 8.1424 7.1962 8.453 10.226 6.3301 6.3301 9.4315 5.4641 10.726 11.092 9.36 6.3301 4.5981 3.732 5.4641 3.732 5.4641 5.4641 7.1962 4.5981 5.4641 7.1962 6.3301 4.5981 3.732 2.866 2 3.732 8.7549 8.6798 7.8913 7.8392 8.4325 6.3301 10.0454 9.4521 11.2629 11.036 10.189 10.782 11.6289 11.402 9.67 8.823 9.05 3.1215 3.52 5.6762 6.0747 3.52 3.1215 6.0747 5.6762 4.9272 7.7331 10.3489 5.2181 4.5981 3.9781 7.7331 6.3301 2.654 2.2554 1.69 1.4631 2.31 3.422 4.269 4.042 0.75 -0.116 -2.162 1.25 0.75 0.25 2.75 4.75 -5.25 -0.0547 0.25 1.5547 1.25 -1.0052 1.616 -0.25 1.75 -1.2115 1.25 2.482 1.116 2.116 -1.25 1.75 3.25 3.25 4.25 4.25 -1.75 -1.75 5.75 -2.75 -2.75 -3.25 -3.25 -3.75 -4.25 -5.75 -5.75 -0.1509 1.864 2.1216 -1.0926 -1.6249 2.37 -1.1241 -0.5918 2.172 3.019 2.792 0.5791 0.806 1.653 2.653 2.426 1.5791 3.3577 2.6674 2.6674 3.3577 4.8326 4.1423 4.1423 4.8326 -1.44 -1.44 -2.2898 5.75 6.37 5.75 -3.06 -3.87 -3.6674 -4.3577 -5.2131 -6.06 -6.2869 -6.2869 -6.06 -5.2131 3 8 8 5 8 8 8 8 8 8 8 8 8 8 1 6 6 10 11 11 13 17 23 23 29 30 32 33 15 16 19 14 13 16 17 19 29 30 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 932 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0004000000000000000000000000001600000003C588000000000005801C000001E04004800000C28E1DE06328093081202E81325725448C28020270220089821B864D80870F2C0D5B1946108668600C8C98798D9F38E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3<I>S</I>)-2-<I>tert</I>-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazino)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H41N5O3S/c1-30(2,3)39(38)35-21-24-20-25(29(37)34-16-14-33(6)15-17-34)31-28(27(24)26(35)12-18-36)23-11-7-9-22(19-23)10-8-13-32(4)5/h7,9,11,19-20,26,36H,12-18,21H2,1-6H3/t26-,39?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QCNBEPOSGGBTKG-APBQMGQJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.29301136 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H41N5O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)N4CCN(CC4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)N4CCN(CC4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.29301136 39 2 1 1 0 0 0 0 1 -1