About 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158627705) has the molecular formula C144H140F3N9O21S2
and a molecular weight of 2453.87 g/mol. Its IUPAC name is 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
Frequently Asked Questions
What is the IUPAC name of 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158627705) is 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(=O)n2Cc2ccc(C(F)(F)F)cc2)c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccc(C(N)=O)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccc(S(C)(=O)=O)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccccc3S(C)(=O)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is HYUKCJYZDWCPMJ-XZZTUHBPSA-N. The full InChI is InChI=1S/C36H33F3N2O4.C36H35N3O5.2C36H36N2O6S/c1-20-18-27-25(11-13-29(43)41(27)19-22-6-8-24(9-7-22)36(37,38)39)32(30(20)34(21(2)42)45-35(3,4)5)26-10-12-28-31-23(15-17-44-28)14-16-40-33(26)31;1-20-18-27-25(11-13-29(39-27)43-19-22-6-8-24(9-7-22)35(37)41)32(30(20)34(21(2)40)44-36(3,4)5)26-10-12-28-31-23(15-17-42-28)14-16-38-33(26)31;1-21-19-28-26(12-14-30(38-28)43-20-23-7-9-25(10-8-23)45(6,40)41)33(31(21)35(22(2)39)44-36(3,4)5)27-11-13-29-32-24(16-18-42-29)15-17-37-34(27)32;1-21-19-27-25(12-14-30(38-27)43-20-24-9-7-8-10-29(24)45(6,40)41)33(31(21)35(22(2)39)44-36(3,4)5)26-11-13-28-32-23(16-18-42-28)15-17-37-34(26)32/h6-14,16,18,34H,15,17,19H2,1-5H3;6-14,16,18,34H,15,17,19H2,1-5H3,(H2,37,41);2*7-15,17,19,35H,16,18,20H2,1-6H3/t2*34-;2*35-/m1111/s1.
What are the key properties of 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2453.87 g/mol, XLogP of 29.03, 30 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]oxymethyl]benzamide;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;(1S)-1-[7-methyl-2-[(2-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-[(4-methylsulfonylphenyl)methoxy]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158627705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).