tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C21H24N6O3 — CID 153381919

IUPACtert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(O)ccc(-c4ccccn4)n3n1)C2
InChIInChI=1S/C21H24N6O3/c1-21(2,3)30-20(29)26-13-10-14(26)12-25(11-13)19-23-18-17(28)8-7-16(27(18)24-19)15-6-4-5-9-22-15/h4-9,13-14,28H,10-12H2,1-3H3
InChIKeyUTBTVFPJNYMBIY-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 153381919) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID153381919
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Nametert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(O)ccc(-c4ccccn4)n3n1)C2
InChIInChI=1S/C21H24N6O3/c1-21(2,3)30-20(29)26-13-10-14(26)12-25(11-13)19-23-18-17(28)8-7-16(27(18)24-19)15-6-4-5-9-22-15/h4-9,13-14,28H,10-12H2,1-3H3
InChIKeyUTBTVFPJNYMBIY-UHFFFAOYSA-N
XLogP2.69
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 151455346
tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381932
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 150450955
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396388
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396302
tert-butyl 3-[7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396545
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 153381919) is tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(O)ccc(-c4ccccn4)n3n1)C2.
What is the InChIKey of tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is UTBTVFPJNYMBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-21(2,3)30-20(29)26-13-10-14(26)12-25(11-13)19-23-18-17(28)8-7-16(27(18)24-19)15-6-4-5-9-22-15/h4-9,13-14,28H,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 153381919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).