2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone

C24H29N3O3 — CID 59336891

IUPAC2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone
SMILESCc1nnc(C2CN(C(=O)CC3(c4ccccc4)C4CC5CC3CC(C4)C5O)C2)o1
InChIInChI=1S/C24H29N3O3/c1-14-25-26-23(30-14)17-12-27(13-17)21(28)11-24(18-5-3-2-4-6-18)19-7-15-8-20(24)10-16(9-19)22(15)29/h2-6,15-17,19-20,22,29H,7-13H2,1H3
InChIKeyXTOBARZASFHWRY-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.06
Rot. Bonds4

About 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone

2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone (PubChem CID 59336891) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone
PubChem CID59336891
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone
SMILESCc1nnc(C2CN(C(=O)CC3(c4ccccc4)C4CC5CC3CC(C4)C5O)C2)o1
InChIInChI=1S/C24H29N3O3/c1-14-25-26-23(30-14)17-12-27(13-17)21(28)11-24(18-5-3-2-4-6-18)19-7-15-8-20(24)10-16(9-19)22(15)29/h2-6,15-17,19-20,22,29H,7-13H2,1H3
InChIKeyXTOBARZASFHWRY-UHFFFAOYSA-N
XLogP3.06
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone (CID 59336891) is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone is Cc1nnc(C2CN(C(=O)CC3(c4ccccc4)C4CC5CC3CC(C4)C5O)C2)o1.
What is the InChIKey of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone?
The InChIKey is XTOBARZASFHWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-14-25-26-23(30-14)17-12-27(13-17)21(28)11-24(18-5-3-2-4-6-18)19-7-15-8-20(24)10-16(9-19)22(15)29/h2-6,15-17,19-20,22,29H,7-13H2,1H3.
What are the key properties of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone?
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone has a molecular weight of 407.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 59336891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).