70481474 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 45 46 47 48 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 23 23 24 24 25 25 25 26 26 27 20 48 21 22 9 10 11 17 21 25 14 22 40 8 9 28 29 10 30 31 32 33 34 35 12 13 15 36 16 37 15 16 38 39 18 23 20 24 20 21 22 26 41 27 42 43 44 45 27 46 47 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 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 45 46 47 48 4.666 6.3981 6.3981 10.7282 4.666 7.2641 12.3109 11.8109 11.6418 10.8327 9.8622 9.8622 8.9962 8.1301 8.9962 8.1301 3.8 3.8 5.5321 4.666 5.5321 6.3981 2.9061 2.9061 4.666 2 2 12.7257 12.8125 12.3773 11.6193 11.3318 12.1433 10.7679 10.2127 10.3991 8.9962 8.9962 7.5932 7.2641 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 4.1291 1.1488 -1.8512 1.1488 1.6488 -1.8512 -0.3512 1.9852 2.8512 1.2421 2.6433 1.1488 0.1488 1.6488 0.1488 -0.3512 1.1488 -1.3512 -0.3512 -0.3512 0.1488 -1.3512 0.1488 -1.8859 0.1834 -2.8512 -1.372 -0.3304 1.5244 2.3496 3.1034 3.4409 0.7051 0.8776 3.2599 2.6433 -0.1612 2.2688 -0.9712 1.4588 -0.9712 -2.5058 0.8034 -2.8512 -3.4712 -2.8512 -1.6841 -0.0183 1.4588 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 11 11 12 13 14 14 17 17 18 18 19 19 23 24 26 17 21 12 13 15 16 15 16 18 23 20 24 20 21 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 618 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000160000000306080000000000000814000001E00100800000C0CC1980432C083C00200880225525000820000212200088801086CC808262AC8D19184700866D601C8D90790C0200E00008000000200000001000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1-methyl-2-oxo-N-(4-pyrrolidin-1-ylphenyl)quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1-methyl-2-oxo-N-[4-(1-pyrrolidinyl)phenyl]-3-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1-methyl-2-oxo-<I>N</I>-(4-pyrrolidin-1-ylphenyl)quinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-1-methyl-2-oxo-N-(4-pyrrolidin-1-ylphenyl)quinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-4-oxidanyl-2-oxidanylidene-N-(4-pyrrolidin-1-ylphenyl)quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-2-keto-1-methyl-N-(4-pyrrolidinophenyl)quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O3/c1-23-17-7-3-2-6-16(17)19(25)18(21(23)27)20(26)22-14-8-10-15(11-9-14)24-12-4-5-13-24/h2-3,6-11,25H,4-5,12-13H2,1H3,(H,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IRNDFOPJSUZOQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.15829154 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=C(C=C3)N4CCCC4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=C(C=C3)N4CCCC4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.15829154 27 0 0 0 0 0 0 0 1 -1