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

C22H28N4O4 — CID 172670585

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

3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172670585) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 172670585
• Molecular Formula: C22H28N4O4
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.21
• IUPAC Name: 3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: CN(C)CC1CC2(CCN(C(=O)CCc3nc(-c4ccccc4)no3)CC2)C(=O)O1
• InChI: InChI=1S/C22H28N4O4/c1-25(2)15-17-14-22(21(28)29-17)10-12-26(13-11-22)19(27)9-8-18-23-20(24-30-18)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
• InChIKey: JDKOUCYDEAEBAD-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 88.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172670585) is 3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

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

The canonical SMILES for 3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CN(C)CC1CC2(CCN(C(=O)CCc3nc(-c4ccccc4)no3)CC2)C(=O)O1.

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

The InChIKey is JDKOUCYDEAEBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-25(2)15-17-14-22(21(28)29-17)10-12-26(13-11-22)19(27)9-8-18-23-20(24-30-18)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3.

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

3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 412.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172670585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).