56163710 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 8 8 8 7 7 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 20 20 21 21 21 22 22 23 24 25 25 26 26 27 11 19 24 27 6 9 11 19 23 45 7 10 28 8 29 30 9 31 32 33 34 12 13 15 14 35 16 36 17 18 19 20 17 37 21 39 40 41 22 38 42 43 44 23 46 24 25 26 47 27 48 49 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 6 4 7 10 28 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 7.9128 7.0468 3.4782 7.0468 5.3147 7.8558 7.5468 6.5468 6.2378 8.8069 7.0468 9.0148 9.55 9.9658 6.1808 10.5011 10.709 10.1737 6.1808 5.3147 11.66 4.4487 4.4487 3.5827 2.6691 2 2.5 8.2942 8.1532 7.482 6.6116 5.9403 5.6714 5.9278 8.554 9.4211 10.9618 5.3147 9.5673 10.3026 10.7802 11.4684 12.2497 11.8516 5.3147 3.9118 2.5402 1.3834 2.2478 -0.1682 -1.6682 -2.6627 1.3318 -1.6682 1.9196 2.8706 2.8706 1.9196 1.6106 0.3318 0.6324 2.2797 0.3234 -0.1682 1.9707 0.9925 -0.6547 -1.1682 0.3318 0.6835 -0.1682 -1.1682 -1.6682 -1.2615 -2.0046 -2.8706 2.358 2.9995 3.4872 3.4872 2.9995 2.1718 1.3826 0.2176 2.8862 2.3855 0.9518 -0.7837 -1.2612 -0.5258 0.0939 0.4919 1.2732 -2.2882 0.1418 -0.655 -1.9398 -3.437 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 10 10 12 13 14 15 15 16 20 22 24 25 26 24 27 19 23 10 12 13 14 16 17 19 20 17 22 23 25 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 669 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016240000030400000000000000001C000001E00100000000C2CE19806320483C004408802AD52D0008208002422000888018E0CC80E263A8CF53B873928E4C61198A9879891C20EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-6-(2-furyl)-1H-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-(3,4-dimethylphenyl)-1-pyrrolidinyl]-oxomethyl]-6-(2-furanyl)-1H-pyridin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-6-(furan-2-yl)-1<I>H</I>-pyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-6-(furan-2-yl)-1H-pyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]carbonyl-6-(furan-2-yl)-1H-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-6-(2-furyl)-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O3/c1-14-7-8-16(13-15(14)2)19-5-3-11-24(19)22(26)17-9-10-18(23-21(17)25)20-6-4-12-27-20/h4,6-10,12-13,19H,3,5,11H2,1-2H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UTKYQTBWXRZCJL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C2CCCN2C(=O)C3=CC=C(NC3=O)C4=CC=CO4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C2CCCN2C(=O)C3=CC=C(NC3=O)C4=CC=CO4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.16304257 27 1 0 1 0 0 0 0 1 -1