54680435 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 16 16 16 17 17 17 18 18 19 19 20 20 21 13 40 14 15 8 16 17 9 14 28 12 15 29 8 9 22 23 24 25 26 27 13 14 15 12 13 18 19 30 31 32 33 34 35 20 36 21 37 21 38 39 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 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 4.666 6.3981 6.3981 10.7282 7.2641 4.666 8.9962 9.8622 8.1301 5.5321 3.8 3.8 4.666 6.3981 5.5321 11.5942 10.7282 2.9061 2.9061 2 2 8.5976 9.3947 10.2607 9.4637 8.5287 7.7316 7.2641 4.666 11.9042 12.1312 11.2842 10.1082 10.7282 11.3482 2.9132 2.9132 1.4643 1.4643 4.1291 1.655 1.655 -1.345 0.155 0.155 -1.345 0.155 0.655 0.655 0.155 0.155 -0.845 0.655 0.655 -0.845 0.655 -0.845 0.6897 -1.3797 0.1758 -0.8658 -0.3199 -0.3199 1.13 1.13 1.13 1.13 -0.465 -1.965 0.1181 0.965 1.1919 -0.845 -1.465 -0.845 1.3096 -1.9996 0.4879 -1.1779 1.965 8 8 8 8 8 8 8 8 8 8 8 6 6 10 10 11 11 11 12 18 19 20 12 15 13 15 12 13 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 445 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733000000000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980432C083C00200880225525000820000212200088881086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1<I>H</I>-quinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(dimethylamino)propyl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(dimethylamino)propyl]-4-hydroxy-2-keto-1H-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19N3O3/c1-18(2)9-5-8-16-14(20)12-13(19)10-6-3-4-7-11(10)17-15(12)21/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,20)(H2,17,19,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDNNNAKMFDZGTB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.14264148 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H19N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCNC(=O)C1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CCCNC(=O)C1=C(C2=CC=CC=C2NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.14264148 21 0 0 0 0 0 0 0 1 -1