70326004 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 11 6 8 25 11 36 37 15 17 6 7 21 22 11 23 9 10 24 12 26 27 28 29 30 31 32 33 13 14 15 16 17 34 18 19 35 38 20 39 20 40 41 2 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 2 1 1 2 1 1 1 1 1 2 1 1 6 2 11 5 23 2 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 6.3981 5.5321 7.2641 4.666 4.666 5.5321 4.666 4.666 3.8 5.5321 6.3981 4.666 3.8 5.5321 3.8 2.9061 5.5321 2.9061 2 2 4.0555 4.454 6.069 4.666 6.069 4.454 4.0555 4.11 3.2631 3.49 5.8421 6.069 5.2221 6.069 2.9132 7.801 7.2641 6.069 2.9132 1.4643 1.4643 2.7673 0.2673 1.2673 -3.2327 1.7673 1.2673 2.7673 -0.2327 3.2673 3.2673 1.7673 -1.2327 -1.7327 -1.7327 -2.7327 -1.198 -2.7327 -3.2673 -1.7118 -2.7535 1.875 1.1847 0.9573 3.3873 -0.0427 0.3499 -0.3403 3.8043 3.5773 2.7304 2.7304 3.5773 3.8043 -1.4227 -0.578 1.5773 0.6473 -3.0427 -3.8873 -1.3998 -3.0656 8 8 6 8 8 8 8 8 8 8 8 8 4 4 6 12 12 13 13 14 15 16 18 19 15 17 2 13 14 15 16 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 319 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C4000000000000000B1F000001E00100000000D28C19E043EC0F2C81000A8033577540082802031022008D8A1B864980860F2C091B1942008609000C8C8071880C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-4-methyl-2-(4-quinolylmethylamino)pentanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-4-methyl-2-(4-quinolinylmethylamino)pentanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-4-methyl-2-(quinolin-4-ylmethylamino)pentanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-4-methyl-2-(quinolin-4-ylmethylamino)pentanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-4-methyl-2-(quinolin-4-ylmethylamino)pentanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-4-methyl-2-(4-quinolylmethylamino)valeramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21N3O/c1-11(2)9-15(16(17)20)19-10-12-7-8-18-14-6-4-3-5-13(12)14/h3-8,11,15,19H,9-10H2,1-2H3,(H2,17,20)/t15-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RMMRMDSRHKILIN-OAHLLOKOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)N)NCC1=CC=NC2=CC=CC=C12 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C[C@H](C(=O)N)NCC1=CC=NC2=CC=CC=C12 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.168462302 20 1 1 0 0 0 0 0 1 -1