69851938 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 8 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 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 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 31 32 32 33 34 34 35 20 26 29 36 67 36 13 14 16 16 19 20 23 54 31 33 33 36 66 11 12 15 37 13 38 39 14 40 41 42 43 44 45 46 47 48 17 18 20 21 49 21 22 50 51 52 53 24 25 27 55 28 56 27 28 57 58 30 59 60 31 61 62 32 34 63 35 35 64 65 2 1 1 1 1 2 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 11.5263 7.1962 2.866 2 13.2583 14.1244 10.6603 4.5981 3.732 13.2583 12.3923 14.1244 12.3923 14.1244 13.2583 13.2583 12.3923 12.3923 14.1244 11.5263 13.2583 14.9904 9.7942 8.9282 9.7942 8.0622 8.0622 8.9282 6.3301 5.4641 4.5981 3.732 3.732 2.866 2.866 2.866 13.7953 11.7817 12.1803 14.3364 14.7349 12.1803 11.7817 14.7349 14.3364 12.6383 13.2583 13.8783 11.8554 13.2583 15.3004 15.5273 14.6804 10.6603 8.9282 10.3312 7.5252 8.9282 6.7287 5.9316 5.0656 5.8626 3.732 2.3291 2.3291 4.269 2.3291 -0.655 -1.155 3.345 1.845 -0.655 0.845 0.845 0.345 1.845 -2.655 -2.155 -2.155 -1.155 -1.155 -3.655 0.345 0.845 1.845 1.845 0.345 2.345 2.345 0.345 0.845 -0.655 -0.655 0.345 -1.155 -0.655 -1.155 -0.655 -1.155 0.845 -0.655 0.345 2.345 -2.965 -2.0473 -2.7376 -2.7376 -2.0473 -0.5724 -1.2627 -1.2627 -0.5724 -3.655 -4.275 -3.655 2.155 2.965 1.8081 2.655 2.8819 1.465 1.465 -0.965 0.655 -1.775 -0.1801 -0.1801 -1.63 -1.63 -1.775 -0.965 0.655 2.155 3.655 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 16 17 18 19 23 23 24 25 26 26 31 32 33 34 16 19 31 33 17 18 21 21 24 25 27 28 27 28 32 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 708 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 3 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 00000371E07BB8000000000000000000000000000000000000003C58B100000000000001F000001E00100800000D0CE19E0633FE93C81600A80327727C008288292522200998213E6CD98C26FAC4FD9B8639A8EED513C8E9E7B8C9201E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[2-[4-[[6-methyl-2-(4-methyl-1-piperidyl)pyridine-3-carbonyl]amino]phenoxy]ethyl]-2-pyridyl]carbamic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[2-[4-[[[6-methyl-2-(4-methyl-1-piperidinyl)-3-pyridinyl]-oxomethyl]amino]phenoxy]ethyl]-2-pyridinyl]carbamic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[2-[4-[[6-methyl-2-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]phenoxy]ethyl]pyridin-2-yl]carbamic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[2-[4-[[6-methyl-2-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]phenoxy]ethyl]pyridin-2-yl]carbamic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[2-[4-[[6-methyl-2-(4-methylpiperidin-1-yl)pyridin-3-yl]carbonylamino]phenoxy]ethyl]pyridin-2-yl]carbamic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[2-[4-[[6-methyl-2-(4-methylpiperidino)nicotinoyl]amino]phenoxy]ethyl]-2-pyridyl]carbamic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H31N5O4/c1-18-12-15-32(16-13-18)25-23(11-6-19(2)28-25)26(33)30-21-7-9-22(10-8-21)36-17-14-20-4-3-5-24(29-20)31-27(34)35/h3-11,18H,12-17H2,1-2H3,(H,29,31)(H,30,33)(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OMELKDXDPDYQGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.23760449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H31N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)C2=C(C=CC(=N2)C)C(=O)NC3=CC=C(C=C3)OCCC4=NC(=CC=C4)NC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)C2=C(C=CC(=N2)C)C(=O)NC3=CC=C(C=C3)OCCC4=NC(=CC=C4)NC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.23760449 36 0 0 0 0 0 0 0 1 -1