60189697 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 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 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 38 2 5 14 17 73 30 9 11 18 19 27 15 23 29 30 70 10 13 39 12 15 12 40 41 16 17 42 43 24 25 26 28 23 44 45 46 20 47 48 21 49 50 22 51 52 22 53 54 55 56 30 57 58 59 60 61 62 63 64 65 29 66 67 31 32 68 69 33 71 34 72 35 36 35 74 75 37 76 38 77 78 79 80 2 1 1 1 1 2 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 5 14 -1 1 1 9 5 10 13 39 1 1 36 33 76 37 77 38 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 10.592 11.092 10.6082 4.5981 9.592 3.732 6.3301 5.4641 9.0084 8.0622 9.0084 8.0622 9.3191 11.092 7.1962 7.1962 10.2976 3.732 2.866 2.866 2 2 6.3301 11.592 11.958 10.226 4.5981 7.1962 4.5981 5.4641 6.3301 8.0622 6.3301 8.0622 7.1962 5.4641 5.4641 4.5981 9.6209 9.5458 8.7574 8.7052 9.2985 7.1962 10.9114 10.3181 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 12.1289 11.902 11.0551 11.648 12.495 12.268 10.536 9.689 9.916 5.2087 4.8101 3.9875 4.386 6.001 5.7932 8.5991 11.2149 8.5991 7.1962 4.9272 6.001 4.2881 4.0611 4.9081 -0 -0.866 -2.912 0.5 -0 4 -0.5 2 -0.8047 -0.5 0.8047 0.5 -1.7552 0.866 -1 1 -1.9615 5 3.5 5.5 4 5 0.5 1.732 0.366 1.366 3.5 -2 2.5 1 -2.5 -2.5 -3.5 -3.5 -4 -4 -5 -5.5 -0.9009 1.114 1.3716 -1.8426 -2.3749 1.62 -1.8741 -1.3418 4.8923 5.5826 3.025 3.025 5.975 5.975 4.1077 3.4174 5.5826 4.8923 1.422 2.269 2.042 -0.1709 0.056 0.903 1.903 1.676 0.8291 3.3923 4.0826 2.6077 1.9174 2.31 -2.19 -2.19 -3.0398 -3.81 -4.62 -3.69 -5.31 -4.9631 -5.81 -6.0369 5 8 8 6 8 8 8 8 8 8 8 8 8 8 1 7 7 9 10 10 12 16 28 28 31 32 33 34 5 15 23 13 12 15 16 23 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 825 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0004000000000000000000000000001600000003C588000000000005801C000001E04104800000C28E1DE06328093C81202A80325725440C280202702200898A1B864D80870F2C0D5B1946108669600C8C98798D9F38E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidyl)ethyl]-4-[3-[(E)-prop-1-enyl]phenyl]-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 (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-4-[3-[(E)-prop-1-enyl]phenyl]-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>R</I>)-2-[(<I>R</I>)-<I>tert</I>-butylsulfinyl]-3-(2-hydroxyethyl)-<I>N</I>-(2-piperidin-1-ylethyl)-4-[3-[(<I>E</I>)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-piperidinoethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H42N4O3S/c1-5-10-22-11-9-12-23(19-22)28-27-24(21-34(26(27)13-18-35)38(37)30(2,3)4)20-25(32-28)29(36)31-14-17-33-15-7-6-8-16-33/h5,9-12,19-20,26,35H,6-8,13-18,21H2,1-4H3,(H,31,36)/b10-5+/t26-,38-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BCCCQMXSZGHSME-OBEUDPDISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 538.29776239 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H42N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 538.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=CC(=CC=C1)C2=C3C(N(CC3=CC(=N2)C(=O)NCCN4CCCCC4)S(=O)C(C)(C)C)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/C1=CC(=CC=C1)C2=C3[C@H](N(CC3=CC(=N2)C(=O)NCCN4CCCCC4)[S@](=O)C(C)(C)C)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 538.29776239 38 2 2 0 1 1 0 0 1 -1