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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C142H138F3N9O21S2 — CID 158047652

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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158047652) has the molecular formula C142H138F3N9O21S2 and a molecular weight of 2427.84 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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 158047652
• Molecular Formula: C142H138F3N9O21S2
• Molecular Weight: 2427.84 g/mol
• Exact Mass: 2425.94
• IUPAC Name: 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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccc(S(N)(=O)=O)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccccc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccccc3OC(F)(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccccc3S(C)(=O)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C36H33F3N2O5.C36H36N2O6S.C35H35N3O6S.C35H34N2O4/c1-20-18-26-24(11-13-29(41-26)44-19-23-8-6-7-9-27(23)45-36(37,38)39)32(30(20)34(21(2)42)46-35(3,4)5)25-10-12-28-31-22(15-17-43-28)14-16-40-33(25)31;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;1-20-18-27-25(11-13-29(38-27)43-19-22-6-8-24(9-7-22)45(36,40)41)32(30(20)34(21(2)39)44-35(3,4)5)26-10-12-28-31-23(15-17-42-28)14-16-37-33(26)31;1-21-19-27-25(12-14-29(37-27)40-20-23-9-7-6-8-10-23)32(30(21)34(22(2)38)41-35(3,4)5)26-11-13-28-31-24(16-18-39-28)15-17-36-33(26)31/h6-14,16,18,34H,15,17,19H2,1-5H3;7-15,17,19,35H,16,18,20H2,1-6H3;6-14,16,18,34H,15,17,19H2,1-5H3,(H2,36,40,41);6-15,17,19,34H,16,18,20H2,1-5H3/t34-;35-;2*34-/m1111/s1
• InChIKey: FJCJDZWKBWTAEZ-MRCNFJQUSA-N
• XLogP: 29.82
• TPSA: 385.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2427.84
LogP ≤ 5	29.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158047652) 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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccc(S(N)(=O)=O)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccccc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(OCc3ccccc3OC(F)(F)F)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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is FJCJDZWKBWTAEZ-MRCNFJQUSA-N. The full InChI is InChI=1S/C36H33F3N2O5.C36H36N2O6S.C35H35N3O6S.C35H34N2O4/c1-20-18-26-24(11-13-29(41-26)44-19-23-8-6-7-9-27(23)45-36(37,38)39)32(30(20)34(21(2)42)46-35(3,4)5)25-10-12-28-31-22(15-17-43-28)14-16-40-33(25)31;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;1-20-18-27-25(11-13-29(38-27)43-19-22-6-8-24(9-7-22)45(36,40)41)32(30(20)34(21(2)39)44-35(3,4)5)26-10-12-28-31-23(15-17-42-28)14-16-37-33(26)31;1-21-19-27-25(12-14-29(37-27)40-20-23-9-7-6-8-10-23)32(30(21)34(22(2)38)41-35(3,4)5)26-11-13-28-31-24(16-18-39-28)15-17-36-33(26)31/h6-14,16,18,34H,15,17,19H2,1-5H3;7-15,17,19,35H,16,18,20H2,1-6H3;6-14,16,18,34H,15,17,19H2,1-5H3,(H2,36,40,41);6-15,17,19,34H,16,18,20H2,1-5H3/t34-;35-;2*34-/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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2427.84 g/mol, XLogP of 29.82, 31 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]benzenesulfonamide;(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-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-phenylmethoxyquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158047652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).