72856651 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 8 8 7 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 14 14 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 13 17 8 13 31 9 18 32 12 17 35 22 24 8 9 25 26 27 28 29 30 11 12 15 13 14 16 17 33 19 34 20 36 21 22 20 37 38 23 39 40 24 41 42 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 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 3.8 6.3981 5.5321 7.2641 4.666 6.3981 6.3981 5.5321 6.3981 3.8 4.666 3.8 4.666 5.5321 2.9061 2.9061 5.5321 7.2641 2 2 8.1301 6.3981 8.1301 7.2641 6.6101 7.0087 5.32 4.9215 6.186 5.7875 6.069 7.801 6.069 2.9132 4.666 2.9132 1.4643 1.4643 8.6671 5.8612 8.6671 7.2641 -0.94 -4.44 -0.94 2.06 -4.44 4.56 0.56 0.06 1.56 -2.94 -2.44 -3.94 -1.44 -2.94 -2.4053 -4.4747 -3.94 3.06 -2.9192 -3.9608 3.56 3.56 4.56 5.06 -0.0226 0.6677 0.6426 -0.0477 2.1426 1.4523 -1.25 1.75 -2.63 -1.7854 -5.06 -5.0946 -2.6071 -4.2729 3.25 3.25 4.87 5.68 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 10 10 10 11 12 14 15 16 18 18 19 21 23 12 17 22 24 11 12 15 14 16 17 19 20 21 22 20 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07BB0000000000000000000000000000000000000003C408000000000000081C000001E00100000000C08C19A043CC092C81000A8023577540082802031122008D8A13874D80860F2C0D591942008609600C8C9871C88808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-N-[3-(3-pyridylamino)propyl]-1H-quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-N-[3-(3-pyridinylamino)propyl]-1H-quinoline-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-<I>N</I>-[3-(pyridin-3-ylamino)propyl]-1<I>H</I>-quinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-N-[3-(pyridin-3-ylamino)propyl]-1H-quinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxidanylidene-N-[3-(pyridin-3-ylamino)propyl]-1H-quinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-keto-N-[3-(3-pyridylamino)propyl]-1H-quinoline-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N4O2/c23-17-11-15(14-6-1-2-7-16(14)22-17)18(24)21-10-4-9-20-13-5-3-8-19-12-13/h1-3,5-8,11-12,20H,4,9-10H2,(H,21,24)(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FMSLBHXUGKPCDP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.14297583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NCCCNC3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NCCCNC3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.14297583 24 0 0 0 0 0 0 0 1 -1