tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C33H40FN5O7S — CID 166168942

About tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 166168942) has the molecular formula C33H40FN5O7S and a molecular weight of 669.78 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 166168942
• Molecular Formula: C33H40FN5O7S
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.26
• IUPAC Name: tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncc([C@@H]4COC5(CCN(C(=O)OC(C)(C)C)CC5)C4)c(OC)c3c2)c1C#N
• InChI: InChI=1S/C33H40FN5O7S/c1-7-38(5)47(41,42)37-28-11-9-26(34)30(24(28)18-35)45-22-8-10-27-23(16-22)29(43-6)25(19-36-27)21-17-33(44-20-21)12-14-39(15-13-33)31(40)46-32(2,3)4/h8-11,16,19,21,37H,7,12-15,17,20H2,1-6H3/t21-/m0/s1
• InChIKey: VVIVKXNNZUWWJV-NRFANRHFSA-N
• XLogP: 5.93
• TPSA: 143.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 166168942) is tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncc([C@@H]4COC5(CCN(C(=O)OC(C)(C)C)CC5)C4)c(OC)c3c2)c1C#N.

What is the InChIKey of tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is VVIVKXNNZUWWJV-NRFANRHFSA-N. The full InChI is InChI=1S/C33H40FN5O7S/c1-7-38(5)47(41,42)37-28-11-9-26(34)30(24(28)18-35)45-22-8-10-27-23(16-22)29(43-6)25(19-36-27)21-17-33(44-20-21)12-14-39(15-13-33)31(40)46-32(2,3)4/h8-11,16,19,21,37H,7,12-15,17,20H2,1-6H3/t21-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 669.78 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-methoxyquinolin-3-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166168942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).