4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one

C25H28N4O3 — CID 91912436

IUPAC4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CC(c2nnc(-c3ccncc3)o2)C2(CCOCC2)C1
InChIInChI=1S/C25H28N4O3/c30-22(8-4-7-19-5-2-1-3-6-19)29-17-21(25(18-29)11-15-31-16-12-25)24-28-27-23(32-24)20-9-13-26-14-10-20/h1-3,5-6,9-10,13-14,21H,4,7-8,11-12,15-18H2
InChIKeyOFBOAGHHPYIAQP-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.88
Rot. Bonds6

About 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one

4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (PubChem CID 91912436) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
PubChem CID91912436
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CC(c2nnc(-c3ccncc3)o2)C2(CCOCC2)C1
InChIInChI=1S/C25H28N4O3/c30-22(8-4-7-19-5-2-1-3-6-19)29-17-21(25(18-29)11-15-31-16-12-25)24-28-27-23(32-24)20-9-13-26-14-10-20/h1-3,5-6,9-10,13-14,21H,4,7-8,11-12,15-18H2
InChIKeyOFBOAGHHPYIAQP-UHFFFAOYSA-N
XLogP3.88
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (CID 91912436) is 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is O=C(CCCc1ccccc1)N1CC(c2nnc(-c3ccncc3)o2)C2(CCOCC2)C1.
What is the InChIKey of 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The InChIKey is OFBOAGHHPYIAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-22(8-4-7-19-5-2-1-3-6-19)29-17-21(25(18-29)11-15-31-16-12-25)24-28-27-23(32-24)20-9-13-26-14-10-20/h1-3,5-6,9-10,13-14,21H,4,7-8,11-12,15-18H2.
What are the key properties of 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one has a molecular weight of 432.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is sourced from PubChem (CID 91912436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).