3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C21H26N6O2 — CID 137018633

IUPAC3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3noc(C45CCC(CC4)CC5)n3)c2[nH]1
InChIInChI=1S/C21H26N6O2/c28-17-11-16(14-4-9-22-10-5-14)27-19(24-17)15(12-23-27)18-25-20(29-26-18)21-6-1-13(2-7-21)3-8-21/h11-14,22H,1-10H2,(H,24,28)
InChIKeyHYIPJYGZEVSUPT-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.76
Rot. Bonds3

About 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018633) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018633
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3noc(C45CCC(CC4)CC5)n3)c2[nH]1
InChIInChI=1S/C21H26N6O2/c28-17-11-16(14-4-9-22-10-5-14)27-19(24-17)15(12-23-27)18-25-20(29-26-18)21-6-1-13(2-7-21)3-8-21/h11-14,22H,1-10H2,(H,24,28)
InChIKeyHYIPJYGZEVSUPT-UHFFFAOYSA-N
XLogP2.76
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one with MolForge

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Related Compounds

US10118930, Example 393
CID 137018596
US10118930, Example 392
CID 137018681
US10118930, Example 257
CID 137018314
US10118930, Example 387
CID 137018344
US10118930, Example 256
CID 137018391
US10118930, Example 385
CID 137018399
US10118930, Example 303
CID 137018429
US10118930, Example 382
CID 137018556
US10118930, Example 380
CID 137018583
US10118930, Example 378
CID 137018593
US10118930, Example 381
CID 137018680
US10118930, Example 379
CID 137018743

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018633) is 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(-c3noc(C45CCC(CC4)CC5)n3)c2[nH]1.
What is the InChIKey of 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is HYIPJYGZEVSUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-17-11-16(14-4-9-22-10-5-14)27-19(24-17)15(12-23-27)18-25-20(29-26-18)21-6-1-13(2-7-21)3-8-21/h11-14,22H,1-10H2,(H,24,28).
What are the key properties of 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 394.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).