56840760 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 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 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 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 20 21 21 22 22 23 24 24 24 25 25 25 15 24 18 25 7 8 10 16 20 6 7 9 26 8 27 28 29 30 31 32 11 12 13 14 15 33 17 34 16 19 20 35 18 21 18 36 22 37 38 23 39 23 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 9 26 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 8.3306 7.5172 4.666 4.666 5.166 4.166 5.4751 3.857 5.7538 4.666 6.7483 5.3471 3.8 5.5321 7.3361 3.8 5.9349 6.9294 2.9061 5.5321 2.9061 2 2 8.7374 7.1104 4.8846 4.2308 3.5596 5.785 6.0414 3.2906 3.547 7.0005 4.7305 6.069 5.6827 2.9132 6.069 2.9132 1.4643 1.4643 8.171 8.9896 9.3038 7.6768 6.8583 6.544 1.6209 3.448 -1.3269 -4.3269 0.2119 0.2119 -0.7391 -0.7391 1.021 -2.3269 0.9164 1.9345 -2.8269 -2.8269 1.7254 -3.8269 2.7435 2.639 -2.2922 -3.8269 -4.3616 -2.8061 -3.8477 0.7074 4.3616 0.7644 0.8285 0.3408 -1.276 -0.4869 -0.4869 -1.276 0.35 1.9993 -2.5169 3.3099 -1.6723 -4.1369 -4.9815 -2.494 -4.1598 0.4552 0.141 0.9596 4.6137 4.928 4.1094 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 9 9 10 10 11 12 13 13 14 15 16 17 19 21 22 16 20 9 11 12 13 14 15 17 16 19 20 18 21 18 22 23 23 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 432 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 00000371E07B30000000000000000000000000000001600000003C6080000000000000B1F400001E00000000000D0CC19E063EC6F3081400A0033467440082882031222008D8203EEC980D26E2C4F1DB84342A64C011CAE80790D0F20EA0000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(3,4-dimethoxyphenyl)-1-pyrrolidinyl]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]quinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]quinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(3,4-dimethoxyphenyl)pyrrolidino]quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O2/c1-24-20-8-7-15(13-21(20)25-2)16-10-12-23(14-16)19-9-11-22-18-6-4-3-5-17(18)19/h3-9,11,13,16H,10,12,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SWHLGEWNBOWLHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2CCN(C2)C3=CC=NC4=CC=CC=C43)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2CCN(C2)C3=CC=NC4=CC=CC=C43)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.168127949 25 1 0 1 0 0 0 0 1 -1