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-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

C₇₁H₆₈F₃N₅O₁₁S — CID 159563055

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-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-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 159563055) has the molecular formula C₇₁H₆₈F₃N₅O₁₁S and a molecular weight of 1256.41 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-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-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: 159563055
• Molecular Formula: C₇₁H₆₈F₃N₅O₁₁S
• Molecular Weight: 1256.41 g/mol
• Exact Mass: 1255.46
• 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-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(OCc3ccccc3OC(F)(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C36H33F3N2O5.C35H35N3O6S/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;1-20-18-27-25(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/h6-14,16,18,34H,15,17,19H2,1-5H3;6-14,16,18,34H,15,17,19H2,1-5H3,(H2,36,40,41)/t2*34-/m11/s1
• InChIKey: MGWAPAYUPSSZLV-DAHKZBAYSA-N
• XLogP: 14.98
• TPSA: 210.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.41
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-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-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 159563055) 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-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-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-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(OCc3ccccc3OC(F)(F)F)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-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 MGWAPAYUPSSZLV-DAHKZBAYSA-N. The full InChI is InChI=1S/C36H33F3N2O5.C35H35N3O6S/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;1-20-18-27-25(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/h6-14,16,18,34H,15,17,19H2,1-5H3;6-14,16,18,34H,15,17,19H2,1-5H3,(H2,36,40,41)/t2*34-/m11/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-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-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 1256.41 g/mol, XLogP of 14.98, 16 rotatable bonds, 1 hydrogen bond donors, and 15 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-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 159563055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159563055 — identifiers, structure, computed properties (public domain)

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