tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C40H50F3N7O6S — CID 139520964

About tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139520964) has the molecular formula C40H50F3N7O6S and a molecular weight of 813.94 g/mol. Its IUPAC name is tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 139520964
• Molecular Formula: C40H50F3N7O6S
• Molecular Weight: 813.94 g/mol
• Exact Mass: 813.35
• IUPAC Name: tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCS(C)(=O)=O)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
• InChI: InChI=1S/C40H50F3N7O6S/c1-7-26-20-28-33(34(54-24-40(41,42)43)32(26)31-25(2)8-9-30-29(31)21-44-47-30)45-36(55-27-10-14-48(15-11-27)18-19-57(6,52)53)46-35(28)49-16-12-39(13-17-49)22-50(23-39)37(51)56-38(3,4)5/h7-9,20-21,27H,1,10-19,22-24H2,2-6H3,(H,44,47)
• InChIKey: JJOKDHHJLUGMDP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 143.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.94
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139520964) is tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCS(C)(=O)=O)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12.

What is the InChIKey of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is JJOKDHHJLUGMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F3N7O6S/c1-7-26-20-28-33(34(54-24-40(41,42)43)32(26)31-25(2)8-9-30-29(31)21-44-47-30)45-36(55-27-10-14-48(15-11-27)18-19-57(6,52)53)46-35(28)49-16-12-39(13-17-49)22-50(23-39)37(51)56-38(3,4)5/h7-9,20-21,27H,1,10-19,22-24H2,2-6H3,(H,44,47).

What are the key properties of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 813.94 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139520964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).