1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one

C26H29N3O3 — CID 91912405

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

1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one (PubChem CID 91912405) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one
• PubChem CID: 91912405
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one
• SMILES: Cc1ccc(-c2nnc(C3CN(C(=O)CCc4ccccc4)CC34CCOCC4)o2)cc1
• InChI: InChI=1S/C26H29N3O3/c1-19-7-10-21(11-8-19)24-27-28-25(32-24)22-17-29(18-26(22)13-15-31-16-14-26)23(30)12-9-20-5-3-2-4-6-20/h2-8,10-11,22H,9,12-18H2,1H3
• InChIKey: XTRJFZJGWNUFQP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one (CID 91912405) is 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one is Cc1ccc(-c2nnc(C3CN(C(=O)CCc4ccccc4)CC34CCOCC4)o2)cc1.

What is the InChIKey of 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one?

The InChIKey is XTRJFZJGWNUFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-19-7-10-21(11-8-19)24-27-28-25(32-24)22-17-29(18-26(22)13-15-31-16-14-26)23(30)12-9-20-5-3-2-4-6-20/h2-8,10-11,22H,9,12-18H2,1H3.

What are the key properties of 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one?

1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one has a molecular weight of 431.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 91912405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).