70741055 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 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 2 2 3 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 16 16 17 18 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 7 8 11 14 17 13 7 9 13 31 32 33 10 34 35 10 36 37 38 39 12 40 41 14 15 18 16 42 17 19 20 21 22 24 43 23 44 25 45 26 46 24 28 47 27 27 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 7 9 13 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 8.1282 9.8602 7.2622 5.5301 9.8602 8.1282 8.1282 6.3961 7.2622 6.3961 7.2622 6.3961 8.9942 6.3961 5.5301 4.6641 4.6641 7.2622 3.7702 3.7702 7.2622 8.1282 2.8641 2.8641 8.1282 8.9942 8.9942 2 8.9942 10.7263 8.6651 8.3402 8.7388 5.7856 6.1841 7.6607 6.8636 6.1841 5.7856 7.4742 7.8728 5.5301 3.7773 3.7773 6.7252 8.1282 2.3284 9.5312 1.6879 1.4643 2.3121 8.6842 9.5312 9.3042 11.0363 11.2632 10.4163 -3.75 -2.75 1.75 -1.25 4.25 3.25 2.25 2.25 3.75 3.25 0.75 0.25 3.75 -0.75 0.75 0.25 -0.75 -1.25 0.7847 -1.2847 -2.25 -0.75 -0.7708 0.2708 -2.75 -1.25 -2.25 -1.2741 -4.25 -2.25 2.94 1.6674 2.3577 2.3577 1.6674 4.225 4.225 3.8326 3.1423 0.1674 0.8577 1.37 1.4046 -1.9046 -2.56 -0.13 0.5829 -0.94 -0.7384 -1.5862 -1.8099 -4.7869 -4.56 -3.7131 -2.7869 -1.94 -1.7131 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 12 12 15 16 16 17 18 18 19 20 21 22 23 25 26 14 17 13 14 15 16 17 19 20 21 22 24 23 25 26 24 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 604 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000D0CC19E0632C6F3081400B007246244008288202122200898203EEC980DA6E2C4F19B84302A64C011CAE80FB0D0F30E6000014000024000C000028000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolyl]methyl]piperidine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl]-3-piperidinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[2-(3,4-dimethoxyphenyl)-7-methyl-quinolin-3-yl]methyl]piperidine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolyl]methyl]nipecotonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H27N3O2/c1-17-6-7-19-12-21(16-28-10-4-5-18(14-26)15-28)25(27-22(19)11-17)20-8-9-23(29-2)24(13-20)30-3/h6-9,11-13,18H,4-5,10,15-16H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DJMKPBIYMAFENW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.21032711 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H27N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=NC(=C(C=C2C=C1)CN3CCCC(C3)C#N)C4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=NC(=C(C=C2C=C1)CN3CCCC(C3)C#N)C4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.21032711 30 1 0 1 0 0 0 0 1 -1