69761275 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 62 8 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 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 19 21 21 22 22 23 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 20 20 24 55 27 28 5 6 7 8 9 33 34 10 11 35 36 37 38 39 40 13 41 42 14 43 15 44 14 15 16 17 18 45 46 19 20 47 21 48 22 49 50 51 52 23 53 23 54 56 25 27 26 57 28 29 58 30 31 59 32 60 32 61 62 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 16 12 19 20 47 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 62 7.2641 6.3981 4.666 11.5942 12.4603 10.7282 12.0942 11.0942 13.3263 9.8622 10.7282 8.9962 14.1923 8.9962 9.8622 8.1301 14.1923 15.0583 8.1301 7.2641 15.0583 15.9244 15.9244 5.5321 4.666 3.8 5.5321 3.8 2.9061 2.9061 2 2 12.0617 12.8588 12.6312 12.4042 11.5573 10.5573 10.7842 11.6312 13.7248 12.9278 9.8622 11.2651 8.4592 9.8622 7.5932 13.6554 15.0583 8.7501 8.1301 7.5101 15.0583 16.4613 6.3981 16.4613 4.666 6.069 2.9132 2.9132 1.4643 1.4643 0 1.5 -0.5 -0.5 -1 0 0.366 -1.366 -0.5 -0.5 1 1 -1 -0 1.5 1.5 -2 -0.5 2.5 1 -2.5 -1 -2 1 1.5 1 0 0 1.5347 -0.5347 1.0208 -0.0208 -1.475 -1.475 0.056 0.903 0.676 -1.056 -1.903 -1.676 -0.0251 -0.0251 -1.12 1.31 -0.31 2.12 1.81 -2.31 0.12 2.5 3.12 2.5 -3.12 -0.69 2.12 -2.31 2.12 -0.31 2.1546 -1.1546 1.3329 -0.3329 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 10 11 12 12 13 13 16 17 18 21 22 24 24 25 26 26 28 29 30 31 27 28 10 11 14 15 14 15 17 18 19 21 22 23 23 25 27 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000F08C19E043EC0F2C81000A8033577540082802031122008D8213874980860F2C09591942008609400C8C8071888C08FC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,1-dimethyl-3-phenyl-propyl)phenyl]-N-(3-quinolyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-methyl-4-phenylbutan-2-yl)phenyl]-N-(3-quinolinyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-methyl-4-phenylbutan-2-yl)phenyl]-<I>N</I>-quinolin-3-ylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-methyl-4-phenylbutan-2-yl)phenyl]-N-quinolin-3-ylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-methyl-4-phenyl-butan-2-yl)phenyl]-N-quinolin-3-yl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1,1-dimethyl-3-phenyl-propyl)phenyl]-N-(3-quinolyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H30N2O/c1-21(28(32)31-26-19-24-11-7-8-12-27(24)30-20-26)23-13-15-25(16-14-23)29(2,3)18-17-22-9-5-4-6-10-22/h4-16,19-21H,17-18H2,1-3H3,(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MUAGRNGNBOHKMM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.235813585 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H30N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)C(C)(C)CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)C(C)(C)CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3 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 2021.05.07 422.235813585 32 1 0 1 0 0 0 0 1 -1