69358448 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 8 8 8 7 7 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 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 23 24 24 15 21 24 22 24 7 11 12 6 10 15 7 8 25 26 27 9 28 29 10 30 31 32 33 13 34 35 14 36 37 14 38 39 40 41 16 17 42 18 43 19 20 21 44 23 45 22 23 46 47 48 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 6 5 7 8 25 3 1 16 15 42 17 18 43 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 6.5566 11.8329 11.8329 3.618 5.6906 4.777 4.5691 4.1079 4.6079 5.586 3.309 2.809 2.309 2 6.5566 7.4226 8.2886 9.1546 10.0207 9.1546 10.8867 10.8867 10.0207 12.4165 5.2588 5.1887 4.6554 3.693 3.6063 4.0415 4.7995 5.6508 6.206 3.9155 3.2442 2.3942 3.2239 2.3738 1.7026 1.4336 1.69 7.4226 8.2886 10.0207 8.6177 10.0207 12.8774 12.8774 0.9275 -0.2677 -1.8772 1.1214 -0.5725 -0.1657 0.8124 -0.9089 -1.7749 -1.567 2.0725 0.5336 2.0725 1.1214 -0.0725 -0.5725 -0.0725 -0.5725 -0.0725 -1.5725 -0.5725 -1.5725 -2.0725 -1.0725 0.2244 0.834 1.4264 -0.4481 -1.2733 -2.0271 -2.3646 -2.1836 -1.567 2.2014 2.6891 0.0729 0.0729 2.6891 2.2014 1.3736 0.5845 -1.1925 0.5475 0.5475 -1.8825 -2.6925 -1.4872 -0.6578 3 1 8 8 8 8 8 8 6 16 18 18 19 20 21 22 7 17 19 20 21 23 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 475 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000162C48000300000000000000048010000001E00000000000C2CC19807300E830004008802215210008208002020000888000E88C81D662284B11AB4302224C6118EA98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidinomethyl)pyrrolidino]prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H24N2O3/c22-19(8-6-15-5-7-17-18(12-15)24-14-23-17)21-11-3-4-16(21)13-20-9-1-2-10-20/h5-8,12,16H,1-4,9-11,13-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GCBBFLNMHUQNAX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.17869263 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H24N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)CC2CCCN2C(=O)C=CC3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)CC2CCCN2C(=O)C=CC3=CC4=C(C=C3)OCO4 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 2021.05.07 328.17869263 24 1 0 1 1 0 1 0 1 -1