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

C18H29N3O3 — CID 91924575

IUPAC3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC(c2nnc(C(C)C)o2)C2(CCOCC2)C1
InChIInChI=1S/C18H29N3O3/c1-12(2)9-15(22)21-10-14(17-20-19-16(24-17)13(3)4)18(11-21)5-7-23-8-6-18/h12-14H,5-11H2,1-4H3
InChIKeyZCVDUJOPXUGGEV-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.96
Rot. Bonds4

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

3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (PubChem CID 91924575) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
PubChem CID91924575
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC(c2nnc(C(C)C)o2)C2(CCOCC2)C1
InChIInChI=1S/C18H29N3O3/c1-12(2)9-15(22)21-10-14(17-20-19-16(24-17)13(3)4)18(11-21)5-7-23-8-6-18/h12-14H,5-11H2,1-4H3
InChIKeyZCVDUJOPXUGGEV-UHFFFAOYSA-N
XLogP2.96
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (CID 91924575) is 3-methyl-1-[4-(5-propan-2-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 3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is CC(C)CC(=O)N1CC(c2nnc(C(C)C)o2)C2(CCOCC2)C1.
What is the InChIKey of 3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The InChIKey is ZCVDUJOPXUGGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-12(2)9-15(22)21-10-14(17-20-19-16(24-17)13(3)4)18(11-21)5-7-23-8-6-18/h12-14H,5-11H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one has a molecular weight of 335.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is sourced from PubChem (CID 91924575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).