69231900 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 8 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 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 19 19 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 29 29 30 30 31 31 34 34 35 35 36 37 37 37 18 26 27 20 33 37 32 14 15 18 18 19 20 24 25 28 21 32 64 28 36 13 14 16 38 13 15 17 39 40 41 42 43 44 45 46 47 48 49 50 51 22 23 21 52 53 30 58 31 59 26 54 55 27 56 57 60 61 62 63 29 32 34 33 65 33 66 35 67 36 68 69 70 71 72 2 1 1 2 1 1 2 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 1 1 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 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 11 13 14 16 38 1 1 12 13 17 15 39 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 6.3301 10.6603 6.3301 2 8.9282 4.5981 5.4641 10.6603 8.0622 11.5263 2.866 3.732 2.866 3.732 4.5981 2 3.732 5.4641 4.5981 6.3301 7.1962 4.5981 3.732 9.7942 11.5263 9.7942 11.5263 10.6603 9.7942 3.732 2.866 8.9282 2.866 9.7942 10.6603 11.5263 2 2.866 4.269 2.2554 2.654 4.1306 3.3335 4.8101 5.2087 2.31 1.4631 1.69 3.112 3.732 4.352 6.7976 7.5947 9.5822 9.1836 12.1369 11.7383 5.135 3.732 9.1836 9.5822 11.7383 12.1369 8.0622 3.732 2.3291 9.2573 10.6603 12.0632 2.62 2 1.38 -1 -2.5 2 2.5 -0.5 -1 0.5 -0.5 1 1 -1 -2.5 -2 -0.5 -2 -0.5 -3.5 -0.5 1 1 0.5 2 0.5 -1 -1 -2 -2 0.5 1 2.5 1 0.5 2 2 2.5 2 3.5 -0.38 -2.81 -1.8923 -2.5826 -0.0251 -0.0251 -2.5826 -1.8923 0.0369 -0.19 -1.0369 -3.5 -4.12 -3.5 0.0251 0.0251 -0.4174 -1.1077 -1.1077 -0.4174 2.31 -0.12 -1.8923 -2.5826 -2.5826 -1.8923 1.62 3.12 0.69 2.31 3.12 2.31 3.5 4.12 3.5 8 8 6 6 8 8 8 8 8 8 8 8 8 8 10 10 11 12 19 19 22 23 28 29 30 31 34 35 28 36 16 17 22 23 30 31 29 34 33 33 35 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 773 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000000000000003C58B100000000000001C000001E00100000000D0CE19A063FF693C81400A8023777740082882935222009D8A1BE6CD88E66FAC4FDBB9731A86CC733D8E9E7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(N-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-methoxy-anilino)-2-oxo-ethyl]-2-morpholino-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(N-[[(3S,5R)-3,5-dimethyl-1-piperidinyl]-oxomethyl]-4-methoxyanilino)-2-oxoethyl]-2-(4-morpholinyl)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(<I>N</I>-[(3<I>S</I>,5<I>R</I>)-3,5-dimethylpiperidine-1-carbonyl]-4-methoxyanilino)-2-oxoethyl]-2-morpholin-4-ylpyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(N-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-methoxyanilino)-2-oxoethyl]-2-morpholin-4-ylpyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]carbonyl-(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-2-morpholin-4-yl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(N-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-4-methoxy-anilino)-2-keto-ethyl]-2-morpholino-nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H35N5O5/c1-19-15-20(2)18-31(17-19)27(35)32(21-6-8-22(36-3)9-7-21)24(33)16-29-26(34)23-5-4-10-28-25(23)30-11-13-37-14-12-30/h4-10,19-20H,11-18H2,1-3H3,(H,29,34)/t19-,20+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DUGSHPRGNNJPPP-BGYRXZFFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.26381923 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H35N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CN(C1)C(=O)N(C2=CC=C(C=C2)OC)C(=O)CNC(=O)C3=C(N=CC=C3)N4CCOCC4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@@H](CN(C1)C(=O)N(C2=CC=C(C=C2)OC)C(=O)CNC(=O)C3=C(N=CC=C3)N4CCOCC4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.26381923 37 2 2 0 0 0 0 0 1 -1