60598343 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 8 8 8 8 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 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 26 26 26 27 27 28 28 29 30 30 30 12 13 19 26 24 8 11 13 12 14 38 18 24 25 9 12 31 10 32 33 11 34 35 36 37 15 16 39 40 19 20 17 41 42 18 43 44 45 46 21 22 47 23 48 23 49 50 27 28 51 30 52 53 29 54 29 55 56 57 58 59 2 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 8 5 9 12 31 3 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 4.7404 4.5981 3.732 2.9268 6.3301 5.8994 4.0858 6.4347 7.4128 7.9128 7.2437 5.6915 5.4641 5.1563 5.4641 5.3642 4.621 4.829 4.5981 6.3301 4.5981 6.3301 5.4641 3.1348 4.2937 2.866 2.3916 3.5506 2.5995 2 5.8558 7.9792 7.2212 8.3277 8.4144 6.9337 7.7453 6.4891 4.5814 4.8277 5.939 5.6927 4.0462 4.2925 5.4038 5.1575 6.8671 4.0611 6.8671 5.4641 4.8834 2.4675 3.2646 1.802 3.6795 2.1388 2.31 1.4631 1.69 -1.0218 -2.3764 -3.8764 2.9419 -2.3764 0.2654 4.2291 -1.3819 -1.174 -2.04 -2.7831 -0.7127 -2.8764 0.9345 -3.8764 1.9127 2.5818 3.56 -4.3764 -4.3764 -5.3764 -5.3764 -5.8764 3.9201 5.2072 -4.3764 4.5892 5.8764 5.5674 -3.8764 -1.604 -0.9218 -0.5843 -2.5007 -1.6756 -3.3201 -3.1476 0.457 1.1668 0.4088 1.6804 2.4385 2.8141 2.056 3.3277 4.0858 -4.0664 -5.6864 -5.6864 -6.4964 5.3988 -4.8513 -4.8513 4.3976 6.4828 5.9822 -3.3394 -3.5664 -4.4133 8 8 3 8 8 8 8 8 8 8 8 8 8 7 7 8 15 15 19 20 21 22 24 25 27 28 24 25 12 19 20 21 22 23 23 27 28 29 29 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 675 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000160000000304000000000000000010000001E00100000000C2CE19806320683C004008802215650008208002422000888818E0CC80C663684B53B963968E6F61188A98798C9208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-ethoxybenzoyl)-N-[4-(2-oxo-1-pyridyl)butyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-ethoxyphenyl)-oxomethyl]-N-[4-(2-oxo-1-pyridinyl)butyl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-ethoxybenzoyl)-<I>N</I>-[4-(2-oxopyridin-1-yl)butyl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-ethoxybenzoyl)-N-[4-(2-oxopyridin-1-yl)butyl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-ethoxyphenyl)carbonyl-N-[4-(2-oxidanylidenepyridin-1-yl)butyl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-ethoxybenzoyl)-N-[4-(2-keto-1-pyridyl)butyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H29N3O4/c1-2-30-20-12-4-3-10-18(20)23(29)26-17-9-11-19(26)22(28)24-14-6-8-16-25-15-7-5-13-21(25)27/h3-5,7,10,12-13,15,19H,2,6,8-9,11,14,16-17H2,1H3,(H,24,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTOVUMSWSKTFRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.21580641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1C(=O)N2CCCC2C(=O)NCCCCN3C=CC=CC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1C(=O)N2CCCC2C(=O)NCCCCN3C=CC=CC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.21580641 30 1 0 1 0 0 0 0 1 -1