54698086 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 8 8 7 7 7 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 10 38 12 8 12 23 9 16 17 11 18 19 9 10 12 8 10 14 13 20 21 13 15 22 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 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 6.3981 8.1301 6.3981 8.9962 2.868 7.2641 5.532 5.532 8.1301 6.3981 3.732 7.2641 4.6381 4.6381 3.732 9.8622 8.9962 2 2.8718 8.5287 7.7316 4.6453 6.3981 4.6453 3.1963 10.1722 10.3991 9.5522 8.3762 8.9962 9.6162 2.3079 1.4619 1.6921 2.2518 2.8742 3.4918 6.935 1.8571 -1.1429 -1.1429 0.3571 -1.1671 0.3571 0.3571 -0.6429 0.8571 0.8571 -0.6637 -0.6429 -1.1776 0.8917 0.3779 0.8571 -0.6429 -0.6704 -2.1671 1.332 1.332 -1.7976 -1.7629 1.5117 0.69 0.3201 1.1671 1.394 -0.6429 -1.2629 -0.6429 -0.1323 -0.3625 -1.2086 -2.1695 -2.7871 -2.1647 2.1671 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 7 8 11 11 14 8 12 10 12 8 10 14 13 13 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 390 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 00000371E0733000000000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980432C083C00200880225525000820000212200088801086CC808262AC0D1D184700866D401C8D90790D0230E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-1H-quinolin-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-1H-quinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(dimethylamino)-3-[(dimethylamino)methyl]-4-oxidanyl-1H-quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(dimethylamino)-3-[(dimethylamino)methyl]-4-hydroxy-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H19N3O2/c1-16(2)8-11-13(18)10-6-5-9(17(3)4)7-12(10)15-14(11)19/h5-7H,8H2,1-4H3,(H2,15,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HMWCZXVCLFOZSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.147726857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H19N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CC1=C(C2=C(C=C(C=C2)N(C)C)NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CC1=C(C2=C(C=C(C=C2)N(C)C)NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.147726857 19 0 0 0 0 0 0 0 1 -1