8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H27N5O4 — CID 70779117

About 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70779117) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 70779117
• Molecular Formula: C21H27N5O4
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.21
• IUPAC Name: 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(Cn1cncn1)C(=O)N1CCC2(CC1)CN(CCOc1ccccc1)C(=O)O2
• InChI: InChI=1S/C21H27N5O4/c1-17(13-26-16-22-15-23-26)19(27)24-9-7-21(8-10-24)14-25(20(28)30-21)11-12-29-18-5-3-2-4-6-18/h2-6,15-17H,7-14H2,1H3
• InChIKey: RKLWVBBEEIJEQV-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70779117) is 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(Cn1cncn1)C(=O)N1CCC2(CC1)CN(CCOc1ccccc1)C(=O)O2.

What is the InChIKey of 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is RKLWVBBEEIJEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-17(13-26-16-22-15-23-26)19(27)24-9-7-21(8-10-24)14-25(20(28)30-21)11-12-29-18-5-3-2-4-6-18/h2-6,15-17H,7-14H2,1H3.

What are the key properties of 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 413.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70779117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).