Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
C166H205ClF7N13O33S4 — CID 162121281
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
SMILESCc1nc2ccc(Cl)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC3CCC3)C(=O)N2C1.Cc1nc2ccc(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC3CCCC3)C(=O)N2C1.Cc1nc2ccc(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC(C)C)C(=O)N2C1.Cc1nc2ccc(OC(F)(F)F)cc2c2c1O[C@@]1(C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C1)CC2(F)F
InChIInChI=1S/C42H52ClN3O8S.C42H52FN3O8S.C41H49F5N4O9S.C41H52FN3O8S/c1-26-37-31(32-20-30(43)13-14-33(32)44-26)15-16-41(54-37)22-34-35(47)23-42(39(50)45-55(51,52)40(2)17-18-40)21-29(42)12-7-5-3-4-6-11-28(38(49)46(34)25-41)19-36(48)53-24-27-9-8-10-27;1-26-37-31(32-21-29(43)14-15-33(32)44-26)16-17-41(54-37)23-34-35(47)24-42(39(50)45-55(51,52)40(2)18-19-40)22-28(42)11-7-5-3-4-6-10-27(38(49)46(34)25-41)20-36(48)53-30-12-8-9-13-30;1-23-32-31(27-18-26(57-41(44,45)46)13-14-28(27)47-23)40(42,43)21-38(59-32)20-29-33(52)48-39(35(54)49-60(55,56)37(5)15-16-37)19-25(39)12-10-8-6-7-9-11-24(34(53)50(29)22-38)17-30(51)58-36(2,3)4;1-25(2)23-52-35(47)18-27-10-8-6-5-7-9-11-28-20-41(28,38(49)44-54(50,51)39(4)16-17-39)22-34(46)33-21-40(24-45(33)37(27)48)15-14-30-31-19-29(42)12-13-32(31)43-26(3)36(30)53-40/h7,12-14,20,27-29,34H,3-6,8-11,15-19,21-25H2,1-2H3,(H,45,50);7,11,14-15,21,27-28,30,34H,3-6,8-10,12-13,16-20,22-25H2,1-2H3,(H,45,50);10,12-14,18,24-25,29H,6-9,11,15-17,19-22H2,1-5H3,(H,48,52)(H,49,54);9,11-13,19,25,27-28,33H,5-8,10,14-18,20-24H2,1-4H3,(H,44,49)/b12-7-;11-7-;12-10-;11-9-/t28-,29-,34+,41-,42-;27-,28-,34+,41-,42-;24-,25-,29+,38+,39-;27-,28-,33+,40-,41-/m1111/s1
InChIKeyZHLBWWBODXQAGK-HJCXUHFQSA-N
MW3207.23 g/mol
LogP25.45
Rot. Bonds26
About Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 162121281) has the molecular formula C166H205ClF7N13O33S4 and a molecular weight of 3207.23 g/mol. Its IUPAC name is tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.
Molecular Properties
| Compound Name | Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate |
|---|---|
| PubChem CID | 162121281 |
| Molecular Formula | C166H205ClF7N13O33S4 |
| Molecular Weight | 3207.23 g/mol |
| Exact Mass | 3204.32 |
| IUPAC Name | tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate |
| SMILES | Cc1nc2ccc(Cl)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC3CCC3)C(=O)N2C1.Cc1nc2ccc(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC3CCCC3)C(=O)N2C1.Cc1nc2ccc(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC(C)C)C(=O)N2C1.Cc1nc2ccc(OC(F)(F)F)cc2c2c1O[C@@]1(C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C1)CC2(F)F |
| InChI | InChI=1S/C42H52ClN3O8S.C42H52FN3O8S.C41H49F5N4O9S.C41H52FN3O8S/c1-26-37-31(32-20-30(43)13-14-33(32)44-26)15-16-41(54-37)22-34-35(47)23-42(39(50)45-55(51,52)40(2)17-18-40)21-29(42)12-7-5-3-4-6-11-28(38(49)46(34)25-41)19-36(48)53-24-27-9-8-10-27;1-26-37-31(32-21-29(43)14-15-33(32)44-26)16-17-41(54-37)23-34-35(47)24-42(39(50)45-55(51,52)40(2)18-19-40)22-28(42)11-7-5-3-4-6-10-27(38(49)46(34)25-41)20-36(48)53-30-12-8-9-13-30;1-23-32-31(27-18-26(57-41(44,45)46)13-14-28(27)47-23)40(42,43)21-38(59-32)20-29-33(52)48-39(35(54)49-60(55,56)37(5)15-16-37)19-25(39)12-10-8-6-7-9-11-24(34(53)50(29)22-38)17-30(51)58-36(2,3)4;1-25(2)23-52-35(47)18-27-10-8-6-5-7-9-11-28-20-41(28,38(49)44-54(50,51)39(4)16-17-39)22-34(46)33-21-40(24-45(33)37(27)48)15-14-30-31-19-29(42)12-13-32(31)43-26(3)36(30)53-40/h7,12-14,20,27-29,34H,3-6,8-11,15-19,21-25H2,1-2H3,(H,45,50);7,11,14-15,21,27-28,30,34H,3-6,8-10,12-13,16-20,22-25H2,1-2H3,(H,45,50);10,12-14,18,24-25,29H,6-9,11,15-17,19-22H2,1-5H3,(H,48,52)(H,49,54);9,11-13,19,25,27-28,33H,5-8,10,14-18,20-24H2,1-4H3,(H,44,49)/b12-7-;11-7-;12-10-;11-9-/t28-,29-,34+,41-,42-;27-,28-,34+,41-,42-;24-,25-,29+,38+,39-;27-,28-,33+,40-,41-/m1111/s1 |
| InChIKey | ZHLBWWBODXQAGK-HJCXUHFQSA-N |
| XLogP | 25.45 |
| TPSA | 617.42 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 224 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3207.23 |
| LogP ≤ 5 | 25.45 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 37 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?
The IUPAC name of Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 162121281) is tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.
What is the SMILES notation for Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?
The canonical SMILES for Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is Cc1nc2ccc(Cl)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC3CCC3)C(=O)N2C1.Cc1nc2ccc(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC3CCCC3)C(=O)N2C1.Cc1nc2ccc(F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OCC(C)C)C(=O)N2C1.Cc1nc2ccc(OC(F)(F)F)cc2c2c1O[C@@]1(C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C1)CC2(F)F.
What is the InChIKey of Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?
The InChIKey is ZHLBWWBODXQAGK-HJCXUHFQSA-N. The full InChI is InChI=1S/C42H52ClN3O8S.C42H52FN3O8S.C41H49F5N4O9S.C41H52FN3O8S/c1-26-37-31(32-20-30(43)13-14-33(32)44-26)15-16-41(54-37)22-34-35(47)23-42(39(50)45-55(51,52)40(2)17-18-40)21-29(42)12-7-5-3-4-6-11-28(38(49)46(34)25-41)19-36(48)53-24-27-9-8-10-27;1-26-37-31(32-21-29(43)14-15-33(32)44-26)16-17-41(54-37)23-34-35(47)24-42(39(50)45-55(51,52)40(2)18-19-40)22-28(42)11-7-5-3-4-6-10-27(38(49)46(34)25-41)20-36(48)53-30-12-8-9-13-30;1-23-32-31(27-18-26(57-41(44,45)46)13-14-28(27)47-23)40(42,43)21-38(59-32)20-29-33(52)48-39(35(54)49-60(55,56)37(5)15-16-37)19-25(39)12-10-8-6-7-9-11-24(34(53)50(29)22-38)17-30(51)58-36(2,3)4;1-25(2)23-52-35(47)18-27-10-8-6-5-7-9-11-28-20-41(28,38(49)44-54(50,51)39(4)16-17-39)22-34(46)33-21-40(24-45(33)37(27)48)15-14-30-31-19-29(42)12-13-32(31)43-26(3)36(30)53-40/h7,12-14,20,27-29,34H,3-6,8-11,15-19,21-25H2,1-2H3,(H,45,50);7,11,14-15,21,27-28,30,34H,3-6,8-10,12-13,16-20,22-25H2,1-2H3,(H,45,50);10,12-14,18,24-25,29H,6-9,11,15-17,19-22H2,1-5H3,(H,48,52)(H,49,54);9,11-13,19,25,27-28,33H,5-8,10,14-18,20-24H2,1-4H3,(H,44,49)/b12-7-;11-7-;12-10-;11-9-/t28-,29-,34+,41-,42-;27-,28-,34+,41-,42-;24-,25-,29+,38+,39-;27-,28-,33+,40-,41-/m1111/s1.
What are the key properties of Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?
Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate has a molecular weight of 3207.23 g/mol, XLogP of 25.45, 26 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclobutylmethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;2-methylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-fluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is sourced from PubChem (CID 162121281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162121281 — identifiers, structure, computed properties (public domain)
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