tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate

C26H28FN5O3 — CID 67234213

IUPACtert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIInChI=1S/C26H28FN5O3/c1-25(2,3)35-24(33)31-15-12-26(27,13-16-31)17-34-20-8-6-7-18-10-11-19(28-22(18)20)23-30-29-21-9-4-5-14-32(21)23/h4-11,14H,12-13,15-17H2,1-3H3
InChIKeyVDLBXFWLWRGOEZ-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 67234213) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID67234213
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Nametert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIInChI=1S/C26H28FN5O3/c1-25(2,3)35-24(33)31-15-12-26(27,13-16-31)17-34-20-8-6-7-18-10-11-19(28-22(18)20)23-30-29-21-9-4-5-14-32(21)23/h4-11,14H,12-13,15-17H2,1-3H3
InChIKeyVDLBXFWLWRGOEZ-UHFFFAOYSA-N
XLogP5.06
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate (CID 67234213) is tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is VDLBXFWLWRGOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-25(2,3)35-24(33)31-15-12-26(27,13-16-31)17-34-20-8-6-7-18-10-11-19(28-22(18)20)23-30-29-21-9-4-5-14-32(21)23/h4-11,14H,12-13,15-17H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67234213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).