ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate

C20H25N3O4 — CID 170692861

IUPACethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2cn(C34CCC(C)(C3)OC4)nc2nc1OC1CCC1
InChIInChI=1S/C20H25N3O4/c1-3-25-18(24)15-9-13-10-23(20-8-7-19(2,11-20)26-12-20)22-16(13)21-17(15)27-14-5-4-6-14/h9-10,14H,3-8,11-12H2,1-2H3
InChIKeyAVKNBDOULJPKQX-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.21
Rot. Bonds5

About ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 170692861) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID170692861
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nameethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2cn(C34CCC(C)(C3)OC4)nc2nc1OC1CCC1
InChIInChI=1S/C20H25N3O4/c1-3-25-18(24)15-9-13-10-23(20-8-7-19(2,11-20)26-12-20)22-16(13)21-17(15)27-14-5-4-6-14/h9-10,14H,3-8,11-12H2,1-2H3
InChIKeyAVKNBDOULJPKQX-UHFFFAOYSA-N
XLogP3.21
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 170692861) is ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cc2cn(C34CCC(C)(C3)OC4)nc2nc1OC1CCC1.
What is the InChIKey of ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is AVKNBDOULJPKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-25-18(24)15-9-13-10-23(20-8-7-19(2,11-20)26-12-20)22-16(13)21-17(15)27-14-5-4-6-14/h9-10,14H,3-8,11-12H2,1-2H3.
What are the key properties of ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.2.1]heptan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 170692861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).