60185629 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 81 82 83 84 85 86 87 88 89 90 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 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 1 1 1 1 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 24 24 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 41 42 43 43 44 44 44 45 45 45 2 5 19 24 75 25 10 13 16 17 22 12 25 59 20 23 43 44 45 11 18 46 14 20 15 16 47 14 48 49 21 17 50 51 52 53 54 55 24 56 57 26 27 28 29 23 58 30 60 61 25 62 63 64 65 66 67 68 69 70 71 72 31 32 33 34 35 73 36 74 37 76 38 77 39 41 39 78 40 79 40 80 81 82 42 43 83 84 85 86 87 88 89 90 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 5 19 -1 3 1 10 5 18 11 46 2 1 12 7 16 15 47 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 81 82 83 84 85 86 87 88 89 90 12.4669 12.9669 12.4831 6.473 11.4669 5.3903 7.339 8.205 5.607 10.8833 9.9371 6.473 10.8833 9.9371 5.5594 6.3684 4.8903 11.194 12.9669 9.071 9.071 4.9836 8.205 12.1725 7.339 13.4669 13.8329 12.1009 9.071 3.989 8.205 9.9371 3.4013 3.5823 8.205 9.9371 2.4067 2.5878 9.071 2 7.339 6.473 5.607 4.7409 6.473 11.4958 6.993 11.4207 10.6323 5.0578 5.8694 6.9884 6.4333 4.3887 4.4754 10.5801 11.1734 9.071 7.8759 5.5851 4.9403 12.7863 12.193 14.0038 13.7769 12.93 13.5229 14.3699 14.1429 12.4109 11.5639 11.7909 7.6681 10.474 13.0898 3.6534 3.9467 10.474 2.0423 2.3356 9.071 1.3834 5.3949 4.9964 4.4309 4.204 5.0509 6.163 7.0099 6.783 0.3807 -0.4853 -2.5313 0.8807 0.3807 4.0831 2.3807 -0.1193 -5.6193 -0.424 -0.1193 2.8807 1.1854 0.8807 2.474 3.8752 3.2171 -1.3745 1.2467 -0.6193 1.3807 4.9967 0.8807 -1.5808 1.3807 2.1128 0.7467 1.7467 -1.6193 5.1012 -2.1193 -2.1193 4.2922 6.0148 -3.1193 -3.1193 4.3967 6.1193 -3.6193 5.3103 -3.6193 -4.1193 -4.6193 -6.1193 -6.1193 -0.5202 3.2184 1.4947 1.7524 2.1096 1.937 3.8752 4.4918 3.5815 2.7564 -1.4619 -1.9942 2.0007 2.6907 5.1467 5.6152 -1.4934 -0.9611 1.8028 2.6497 2.4228 0.2098 0.4367 1.2837 2.2837 2.0567 1.2098 -1.8093 -1.8093 -2.6591 3.7258 6.5164 -3.4293 3.8951 6.6857 -4.2393 5.3751 -4.0367 -4.727 -5.5824 -6.4293 -6.6562 -6.6562 -6.4293 -5.5824 3 8 8 5 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 10 11 11 12 14 21 29 29 30 30 31 32 33 34 35 36 37 38 19 20 23 18 14 20 7 21 23 31 32 33 34 35 36 37 38 39 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB000400000000000000000000000000162C000003C608000000000005801D000001E04104800000C28E1DE06328093C81202E81325725448C280202702200898A1B864D80870F2C0D5B1946108669600C8C98798D9F38E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide 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)-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-<I>N</I>-[(3<I>R</I>)-1-benzylpyrrolidin-3-yl]-2-<I>tert</I>-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide 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)-N-[(3R)-1-(phenylmethyl)pyrrolidin-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H45N5O3S/c1-36(2,3)45(44)41-24-29-22-31(35(43)37-30-16-19-40(25-30)23-27-11-7-6-8-12-27)38-34(33(29)32(41)17-20-42)28-15-9-13-26(21-28)14-10-18-39(4)5/h6-9,11-13,15,21-22,30,32,42H,16-20,23-25H2,1-5H3,(H,37,43)/t30-,32+,45?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CDJDWUSDSOHWNB-YWJWNIMOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.32431149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H45N5O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.8 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)NC4CCN(C4)CC5=CC=CC=C5 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)N[C@@H]4CCN(C4)CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.32431149 45 3 2 1 0 0 0 0 1 -1