16353519 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 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 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 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 15 15 16 17 17 17 18 18 19 19 20 21 21 22 22 24 24 25 25 26 26 27 14 23 8 9 29 14 17 34 20 26 7 8 12 10 14 13 10 11 28 18 19 15 30 16 31 16 32 33 20 35 36 21 37 22 38 24 23 39 23 40 25 41 27 42 27 43 44 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 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 44 3.8 8.9962 4.666 5.5321 6.3981 3.8 4.666 3.8 5.5321 5.5321 6.3981 2.9061 2.9061 4.666 2 2 5.5321 7.2641 6.3981 6.3981 8.1301 7.2641 8.1301 7.2641 8.1301 7.2641 8.1301 6.069 4.666 2.9132 2.9132 1.4643 1.4643 6.069 5.32 4.9215 7.2641 5.8612 8.6671 7.2641 7.2641 8.6671 7.2641 8.6671 1 -4 -2.5 1 3.5 -1 -0.5 -2 -2 -1 -2.5 -0.4653 -2.5347 0.5 -0.9792 -2.0208 2 -2 -3.5 2.5 -2.5 -4 -3.5 2 2.5 4 3.5 -0.69 -3.12 0.1546 -3.1546 -0.6671 -2.3329 0.69 2.5826 1.8923 -1.38 -3.81 -2.19 -4.62 1.38 2.19 4.62 3.81 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 12 13 15 20 24 25 26 20 26 8 12 13 15 16 16 24 25 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C408100000000000081C000001E00100000000C0CC19E043CC092C81000A803B577540082802031022008D8A13864D80860F2C09591942008609600C8C9871C88808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-oxocyclohexa-2,5-dien-1-ylidene)-N-(2-pyridylmethyl)-1H-quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-oxo-1-cyclohexa-2,5-dienylidene)-N-(2-pyridinylmethyl)-1H-quinoline-4-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-oxocyclohexa-2,5-dien-1-ylidene)-<I>N</I>-(pyridin-2-ylmethyl)-1<I>H</I>-quinoline-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-oxocyclohexa-2,5-dien-1-ylidene)-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ketocyclohexa-2,5-dien-1-ylidene)-N-(2-pyridylmethyl)-1H-quinoline-4-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H17N3O2/c26-17-10-8-15(9-11-17)21-13-19(18-6-1-2-7-20(18)25-21)22(27)24-14-16-5-3-4-12-23-16/h1-13,25H,14H2,(H,24,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RQSCNSHDEPKPDX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC(=C3C=CC(=O)C=C3)N2)C(=O)NCC4=CC=CC=N4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC(=C3C=CC(=O)C=C3)N2)C(=O)NCC4=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 2021.05.07 355.132076794 27 0 0 0 0 0 0 0 1 -1