tert-butyl 7-[6-ethenyl-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C41H51F3N8O4 — CID 168837646

IUPACtert-butyl 7-[6-ethenyl-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-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(C3CCN(C)CC3)nc2c(OCC(F)(F)F)c1-c1cncc2c1cnn2C1CCCCO1
InChIInChI=1S/C41H51F3N8O4/c1-6-26-19-28-34(35(55-25-41(42,43)44)33(26)30-20-45-22-31-29(30)21-46-52(31)32-9-7-8-18-54-32)47-36(27-10-14-49(5)15-11-27)48-37(28)50-16-12-40(13-17-50)23-51(24-40)38(53)56-39(2,3)4/h6,19-22,27,32H,1,7-18,23-25H2,2-5H3
InChIKeyFLIPXDOROXONGQ-UHFFFAOYSA-N
MW776.90 g/mol
LogP7.97
Rot. Bonds7

About tert-butyl 7-[6-ethenyl-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-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-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 168837646) has the molecular formula C41H51F3N8O4 and a molecular weight of 776.90 g/mol. Its IUPAC name is tert-butyl 7-[6-ethenyl-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-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-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID168837646
Molecular FormulaC41H51F3N8O4
Molecular Weight776.90 g/mol
Exact Mass776.40
IUPAC Nametert-butyl 7-[6-ethenyl-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-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(C3CCN(C)CC3)nc2c(OCC(F)(F)F)c1-c1cncc2c1cnn2C1CCCCO1
InChIInChI=1S/C41H51F3N8O4/c1-6-26-19-28-34(35(55-25-41(42,43)44)33(26)30-20-45-22-31-29(30)21-46-52(31)32-9-7-8-18-54-32)47-36(27-10-14-49(5)15-11-27)48-37(28)50-16-12-40(13-17-50)23-51(24-40)38(53)56-39(2,3)4/h6,19-22,27,32H,1,7-18,23-25H2,2-5H3
InChIKeyFLIPXDOROXONGQ-UHFFFAOYSA-N
XLogP7.97
TPSA110.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.90
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 7-[6-ethenyl-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-4-yl]-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-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-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-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 168837646) is tert-butyl 7-[6-ethenyl-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-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-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-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-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-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(C3CCN(C)CC3)nc2c(OCC(F)(F)F)c1-c1cncc2c1cnn2C1CCCCO1.
What is the InChIKey of tert-butyl 7-[6-ethenyl-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is FLIPXDOROXONGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F3N8O4/c1-6-26-19-28-34(35(55-25-41(42,43)44)33(26)30-20-45-22-31-29(30)21-46-52(31)32-9-7-8-18-54-32)47-36(27-10-14-49(5)15-11-27)48-37(28)50-16-12-40(13-17-50)23-51(24-40)38(53)56-39(2,3)4/h6,19-22,27,32H,1,7-18,23-25H2,2-5H3.
What are the key properties of tert-butyl 7-[6-ethenyl-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-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-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 776.90 g/mol, XLogP of 7.97, 7 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-2-(1-methylpiperidin-4-yl)-7-[1-(oxan-2-yl)pyrazolo[5,4-c]pyridin-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 168837646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).