70739929 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 60 61 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 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 28 28 28 29 29 29 30 30 30 25 29 27 30 8 9 11 6 10 12 14 18 7 8 31 9 32 33 34 35 36 37 13 38 39 40 41 42 43 44 45 14 15 17 16 46 18 19 21 22 20 24 47 23 48 25 49 26 50 24 28 51 27 27 52 53 54 55 56 57 58 59 60 61 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 7 8 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 60 61 8.1282 9.8602 9.7109 7.2622 5.5301 8.1282 8.2327 9.0418 9.2109 7.2622 10.7054 6.3961 6.3961 6.3961 5.5301 4.6641 7.2622 4.6641 3.7702 3.7702 7.2622 8.1282 2.8641 2.8641 8.1282 8.9942 8.9942 2 7.2622 10.7263 8.1606 8.1679 7.6127 8.7318 9.5433 9.7773 9.0193 7.4742 7.8728 10.6406 11.322 10.7702 6.7062 5.8592 6.0862 5.5301 3.7773 3.7773 6.7252 8.1282 2.3284 9.5312 1.6879 1.4643 2.3121 6.9522 6.7252 7.5722 11.0363 11.2632 10.4163 -3.3512 -2.3512 2.9852 2.1488 -0.8512 2.6488 3.6433 2.242 3.8512 1.1488 2.8807 2.6488 0.6488 -0.3512 1.1488 0.6488 -0.8512 -0.3512 1.1834 -0.8859 -1.8512 -0.3512 -0.372 0.6696 -2.3512 -0.8512 -1.8512 -0.8754 -3.8512 -1.8512 2.0296 4.2599 3.6433 1.7051 1.8776 4.1034 4.4409 0.5662 1.2564 2.2641 2.8159 3.4973 3.1857 2.9588 2.1118 1.7688 1.8034 -1.5058 -2.1612 0.2688 0.9817 -0.5412 -0.3396 -1.1874 -1.4111 -3.3143 -4.1612 -4.3882 -2.3882 -1.5412 -1.3143 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 13 13 15 16 16 17 17 18 19 20 21 22 23 25 26 14 18 4 14 15 16 18 19 21 22 20 24 23 25 26 24 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B30000000000000000000000000000001600000003C6080000000000000B1F400001E00000000000C2CC19E0632C6F3081400A003246244008288202122200898203EEC980D66E2C4F19B94302A64C011CAE807B0D0F30E6000014000024000C000028000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolyl]methyl]-N,1-dimethyl-pyrrolidin-3-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl]-N,1-dimethyl-3-pyrrolidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]-<I>N</I>,1-dimethylpyrrolidin-3-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]-N,1-dimethylpyrrolidin-3-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(3,4-dimethoxyphenyl)-7-methyl-quinolin-3-yl]methyl]-N,1-dimethyl-pyrrolidin-3-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolyl]methyl-methyl-(1-methylpyrrolidin-3-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3O2/c1-17-6-7-18-13-20(15-28(3)21-10-11-27(2)16-21)25(26-22(18)12-17)19-8-9-23(29-4)24(14-19)30-5/h6-9,12-14,21H,10-11,15-16H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BVUIFIDEHJZEQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.24162724 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=C(C=C2C=C1)CN(C)C3CCN(C3)C)C4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=C(C=C2C=C1)CN(C)C3CCN(C3)C)C4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.24162724 30 1 0 1 0 0 0 0 1 -1