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

C43H49F3N8O4 — CID 139520830

IUPACtert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(Cc4ccccn4)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C43H49F3N8O4/c1-6-28-21-31-36(37(56-26-43(44,45)46)35(28)34-27(2)10-11-33-32(34)22-48-51-33)49-39(57-30-12-17-52(18-13-30)23-29-9-7-8-16-47-29)50-38(31)53-19-14-42(15-20-53)24-54(25-42)40(55)58-41(3,4)5/h6-11,16,21-22,30H,1,12-15,17-20,23-26H2,2-5H3,(H,48,51)
InChIKeyTZAHLZVCLHFBEV-UHFFFAOYSA-N
MW798.91 g/mol
LogP8.34
Rot. Bonds9

About tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139520830) has the molecular formula C43H49F3N8O4 and a molecular weight of 798.91 g/mol. Its IUPAC name is tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139520830
Molecular FormulaC43H49F3N8O4
Molecular Weight798.91 g/mol
Exact Mass798.38
IUPAC Nametert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(Cc4ccccn4)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C43H49F3N8O4/c1-6-28-21-31-36(37(56-26-43(44,45)46)35(28)34-27(2)10-11-33-32(34)22-48-51-33)49-39(57-30-12-17-52(18-13-30)23-29-9-7-8-16-47-29)50-38(31)53-19-14-42(15-20-53)24-54(25-42)40(55)58-41(3,4)5/h6-11,16,21-22,30H,1,12-15,17-20,23-26H2,2-5H3,(H,48,51)
InChIKeyTZAHLZVCLHFBEV-UHFFFAOYSA-N
XLogP8.34
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.91
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139520830) is tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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(Cc4ccccn4)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-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is TZAHLZVCLHFBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F3N8O4/c1-6-28-21-31-36(37(56-26-43(44,45)46)35(28)34-27(2)10-11-33-32(34)22-48-51-33)49-39(57-30-12-17-52(18-13-30)23-29-9-7-8-16-47-29)50-38(31)53-19-14-42(15-20-53)24-54(25-42)40(55)58-41(3,4)5/h6-11,16,21-22,30H,1,12-15,17-20,23-26H2,2-5H3,(H,48,51).
What are the key properties of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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 798.91 g/mol, XLogP of 8.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(pyridin-2-ylmethyl)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 139520830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).