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

C46H60F3N7O6 — CID 139508265

IUPACtert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-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(CC(C)(C)O)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C46H60F3N7O6/c1-8-30-23-32-38(39(60-28-46(47,48)49)37(30)36-29(2)12-13-34-33(36)24-50-56(34)35-11-9-10-22-59-35)51-41(61-31-14-18-53(19-15-31)25-44(6,7)58)52-40(32)54-20-16-45(17-21-54)26-55(27-45)42(57)62-43(3,4)5/h8,12-13,23-24,31,35,58H,1,9-11,14-22,25-28H2,2-7H3
InChIKeyZIMIOHGEESAUCV-UHFFFAOYSA-N
MW864.02 g/mol
LogP8.69
Rot. Bonds10

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

tert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508265) has the molecular formula C46H60F3N7O6 and a molecular weight of 864.02 g/mol. Its IUPAC name is tert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139508265
Molecular FormulaC46H60F3N7O6
Molecular Weight864.02 g/mol
Exact Mass863.46
IUPAC Nametert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-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(CC(C)(C)O)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C46H60F3N7O6/c1-8-30-23-32-38(39(60-28-46(47,48)49)37(30)36-29(2)12-13-34-33(36)24-50-56(34)35-11-9-10-22-59-35)51-41(61-31-14-18-53(19-15-31)25-44(6,7)58)52-40(32)54-20-16-45(17-21-54)26-55(27-45)42(57)62-43(3,4)5/h8,12-13,23-24,31,35,58H,1,9-11,14-22,25-28H2,2-7H3
InChIKeyZIMIOHGEESAUCV-UHFFFAOYSA-N
XLogP8.69
TPSA127.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.02
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

1-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CID 139508269
Tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 122648739
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
Asp2453
CID 162679534
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139508102
1-[7-[8-cyclobutyloxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520990
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
CID 169503087
1-[7-[6-chloro-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 177648246
1-[7-[6-ethenyl-8-methoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 177657282
Tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 122648747
Tert-butyl 4-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 122648855
tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 122648891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-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-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508265) is tert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-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-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-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-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-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(CC(C)(C)O)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1.
What is the InChIKey of tert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is ZIMIOHGEESAUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60F3N7O6/c1-8-30-23-32-38(39(60-28-46(47,48)49)37(30)36-29(2)12-13-34-33(36)24-50-56(34)35-11-9-10-22-59-35)51-41(61-31-14-18-53(19-15-31)25-44(6,7)58)52-40(32)54-20-16-45(17-21-54)26-55(27-45)42(57)62-43(3,4)5/h8,12-13,23-24,31,35,58H,1,9-11,14-22,25-28H2,2-7H3.
What are the key properties of tert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 864.02 g/mol, XLogP of 8.69, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-ethenyl-2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).