69345107 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 9 9 10 10 10 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 8 11 8 9 25 15 16 11 37 38 7 8 11 24 13 14 12 16 12 15 17 26 18 27 19 28 20 29 22 30 21 31 21 32 23 33 34 23 35 36 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 6 7 8 11 24 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 7.2641 7.2641 6.3981 4.666 8.9962 8.1301 8.9962 7.2641 5.5321 3.8 8.1301 4.666 8.9962 9.8622 3.8 5.5321 2.9061 9.8622 10.7282 2.9061 10.7282 2 2 7.5932 6.3981 4.666 8.4592 9.8622 6.069 2.9132 9.8622 11.2651 2.9132 11.2651 1.4643 1.4643 8.9962 9.5331 -1.5427 1.4573 -0.0427 -2.0427 1.4573 -0.0427 -0.5427 -0.5427 -0.5427 -0.5427 0.9573 -0.0427 -1.5427 -0.0427 -1.5427 -1.5427 -0.008 -2.0427 -0.5427 -2.0773 -1.5427 -0.5219 -1.5635 0.2673 0.5773 0.5773 -1.8527 0.5773 -1.8527 0.612 -2.6627 -0.2327 -2.6973 -1.8527 -0.2098 -1.8756 2.0773 1.1473 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 7 9 9 10 10 10 13 14 15 17 18 19 20 22 15 16 8 13 14 12 16 12 15 17 18 19 20 22 21 21 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000D08C19E043CC0F2C81000A8033577540082802031122008D8213874980860FAC8D591942008609400C8C8071888C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N'-(3-quinolyl)propanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N'-(3-quinolinyl)propanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-<I>N</I>&apos;-quinolin-3-ylpropanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N'-quinolin-3-ylpropanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N'-quinolin-3-yl-propanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N'-(3-quinolyl)malonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15N3O2/c19-17(22)16(12-6-2-1-3-7-12)18(23)21-14-10-13-8-4-5-9-15(13)20-11-14/h1-11,16H,(H2,19,22)(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TWWOWOTWXHBZQA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.116426730 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C(=O)N)C(=O)NC2=CC3=CC=CC=C3N=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C(=O)N)C(=O)NC2=CC3=CC=CC=C3N=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.116426730 23 1 0 1 0 0 0 0 1 -1