3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C18H28N4O3 — CID 70718372

About 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70718372) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 70718372
• Molecular Formula: C18H28N4O3
• Molecular Weight: 348.45 g/mol
• Exact Mass: 348.22
• IUPAC Name: 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: Cc1ccn(CC(=O)N2CCC3(CC2)CN(CCC(C)C)C(=O)O3)n1
• InChI: InChI=1S/C18H28N4O3/c1-14(2)4-8-21-13-18(25-17(21)24)6-10-20(11-7-18)16(23)12-22-9-5-15(3)19-22/h5,9,14H,4,6-8,10-13H2,1-3H3
• InChIKey: XTIVEXKUHLUBGQ-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.45
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70718372) is 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1ccn(CC(=O)N2CCC3(CC2)CN(CCC(C)C)C(=O)O3)n1.

What is the InChIKey of 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is XTIVEXKUHLUBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14(2)4-8-21-13-18(25-17(21)24)6-10-20(11-7-18)16(23)12-22-9-5-15(3)19-22/h5,9,14H,4,6-8,10-13H2,1-3H3.

What are the key properties of 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 348.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylbutyl)-8-[2-(3-methylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70718372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).