tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C44H58FN7O5 — CID 139520917

IUPACtert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]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)CC3)nc2c(OCC)c1-c1c(C)c(F)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C44H58FN7O5/c1-8-29-23-31-38(39(54-10-3)37(29)36-28(4)33(45)24-34-32(36)25-46-52(34)35-13-11-12-22-55-35)47-41(56-30-14-18-49(9-2)19-15-30)48-40(31)50-20-16-44(17-21-50)26-51(27-44)42(53)57-43(5,6)7/h8,23-25,30,35H,1,9-22,26-27H2,2-7H3
InChIKeyJCNYOQYDHTTWIQ-UHFFFAOYSA-N
MW783.99 g/mol
LogP8.54
Rot. Bonds9

About tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139520917) has the molecular formula C44H58FN7O5 and a molecular weight of 783.99 g/mol. Its IUPAC name is tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139520917
Molecular FormulaC44H58FN7O5
Molecular Weight783.99 g/mol
Exact Mass783.45
IUPAC Nametert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]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)CC3)nc2c(OCC)c1-c1c(C)c(F)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C44H58FN7O5/c1-8-29-23-31-38(39(54-10-3)37(29)36-28(4)33(45)24-34-32(36)25-46-52(34)35-13-11-12-22-55-35)47-41(56-30-14-18-49(9-2)19-15-30)48-40(31)50-20-16-44(17-21-50)26-51(27-44)42(53)57-43(5,6)7/h8,23-25,30,35H,1,9-22,26-27H2,2-7H3
InChIKeyJCNYOQYDHTTWIQ-UHFFFAOYSA-N
XLogP8.54
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.99
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

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 4-[7-[[8-(5-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 122648823
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
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 5
CID 164875497
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139520917) is tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]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)CC3)nc2c(OCC)c1-c1c(C)c(F)cc2c1cnn2C1CCCCO1.
What is the InChIKey of tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is JCNYOQYDHTTWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58FN7O5/c1-8-29-23-31-38(39(54-10-3)37(29)36-28(4)33(45)24-34-32(36)25-46-52(34)35-13-11-12-22-55-35)47-41(56-30-14-18-49(9-2)19-15-30)48-40(31)50-20-16-44(17-21-50)26-51(27-44)42(53)57-43(5,6)7/h8,23-25,30,35H,1,9-22,26-27H2,2-7H3.
What are the key properties of tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 783.99 g/mol, XLogP of 8.54, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139520917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).