40145099 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 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 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 6 6 6 7 7 8 9 9 10 10 11 11 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 25 25 26 26 27 27 28 12 13 8 13 31 12 16 35 23 28 7 8 9 10 12 11 14 29 13 30 15 32 15 33 34 17 18 19 36 20 37 21 22 21 38 39 24 24 25 26 40 27 41 28 42 43 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 3 1 2 1 1 2 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 43 5.4641 8.0622 6.3301 7.1962 2.866 5.4641 6.3301 5.4641 4.5702 7.1962 4.5702 6.3301 7.1962 3.6641 3.6641 7.1962 6.3301 8.0622 6.3301 8.0622 7.1962 5.4641 3.732 4.5981 3.732 2.866 2 2 4.5773 7.7331 6.3301 4.5773 3.1284 3.1284 7.7331 5.7932 8.5991 8.5991 7.1962 4.269 2.866 1.4631 1.4631 -0.69 -4.19 -4.19 -0.69 2.81 -2.69 -2.19 -3.69 -2.1553 -2.69 -4.2247 -1.19 -3.69 -2.6692 -3.7108 0.31 0.81 0.81 1.81 1.81 2.31 2.31 3.31 2.81 4.31 4.81 4.31 3.31 -1.5354 -2.38 -4.81 -4.8446 -2.3571 -4.0229 -1 0.5 0.5 2.12 2.93 4.62 5.43 4.62 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 6 7 8 9 10 11 14 16 16 17 18 19 20 23 25 26 27 8 13 23 28 7 8 9 10 11 14 13 15 15 17 18 19 20 21 21 25 26 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 701 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B30000000000000000000000000000000000000003C608100000000000081D000001E00100000000C08C19E043CC092C81000E8133577540882802031022008D8213864D80820F2C09591842008609400C8C9871C88808E00000040000200000000008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-N-[3-[2-(2-pyridyl)ethynyl]phenyl]-1H-quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-N-[3-[2-(2-pyridinyl)ethynyl]phenyl]-1H-quinoline-4-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-<I>N</I>-[3-(2-pyridin-2-ylethynyl)phenyl]-1<I>H</I>-quinoline-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1H-quinoline-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxidanylidene-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1H-quinoline-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-keto-N-[3-[2-(2-pyridyl)ethynyl]phenyl]-1H-quinoline-4-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H15N3O2/c27-22-15-20(19-9-1-2-10-21(19)26-22)23(28)25-18-8-5-6-16(14-18)11-12-17-7-3-4-13-24-17/h1-10,13-15H,(H,25,28)(H,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZZRBVZSXFCURBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.116426730 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H15N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)C#CC4=CC=CC=N4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)C#CC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.116426730 28 0 0 0 0 0 0 0 1 -1