69356541 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 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 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 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 15 21 24 23 25 7 11 12 6 10 15 7 8 26 27 28 9 29 30 10 31 32 33 34 13 35 36 14 37 38 14 39 40 41 42 16 17 43 18 44 19 20 21 45 22 46 23 23 47 48 49 50 51 52 53 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 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 6 5 7 8 26 3 1 16 15 43 17 18 44 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 8.0622 4.5981 2.866 9.6994 7.1962 8.0052 8.9562 7.6962 6.6962 6.3871 9.5948 10.6775 10.5084 11.1775 7.1962 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 3.732 5.4641 2 8.1022 9.4448 8.6652 7.6313 8.3026 6.0897 6.761 6.0771 5.8207 8.9884 9.4032 11.2439 10.4859 10.1984 11.01 11.5924 11.6791 5.7932 6.8671 6.001 4.5981 3.1951 5.7741 6.001 5.1541 1.69 1.4631 2.31 -0.3254 3.6746 2.6746 -2.7733 -1.8254 -2.4132 -2.1042 -3.3643 -3.3643 -2.4132 -3.7678 -2.5654 -4.1746 -3.4314 -0.8254 -0.3254 0.6746 1.1746 2.1746 0.6746 2.6746 1.1746 2.1746 4.1746 2.1746 -1.8008 -1.7225 -1.5568 -3.9809 -3.4932 -3.4932 -3.9809 -1.8763 -2.6654 -3.6389 -4.3575 -2.3132 -1.9758 -4.7115 -4.539 -3.8922 -3.067 -0.6354 0.9846 2.4846 0.0546 0.8646 3.6376 4.4846 4.7115 2.7115 1.8646 1.6376 3 1 8 8 8 8 8 8 6 16 18 18 19 20 21 22 7 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 462 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 0 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 00000371E07B3000000000000000000000000000000162C00000300000000000000000010000001E00000000000C2CC198063206830004008802215210008208002020000888000E88C80D662284B11A94302224C6118AA98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dimethoxyphenyl)-1-[2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidinomethyl)pyrrolidino]prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H28N2O3/c1-24-18-9-7-16(14-19(18)25-2)8-10-20(23)22-13-5-6-17(22)15-21-11-3-4-12-21/h7-10,14,17H,3-6,11-13,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BIHCQMZRBOIATQ-UHFFFAOYSA-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 2021.05.07 344.20999276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H28N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC(=O)N2CCCC2CN3CCCC3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC(=O)N2CCCC2CN3CCCC3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.20999276 25 1 0 1 1 0 1 0 1 -1