8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

C22H32N2O3 — CID 70720356

About 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70720356) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 70720356
• Molecular Formula: C22H32N2O3
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.24
• IUPAC Name: 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: CC(C)CCN1CC2(CCCN(C(=O)c3ccc(CO)cc3)C2)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-17(2)9-13-23-15-22(11-8-20(23)26)10-3-12-24(16-22)21(27)19-6-4-18(14-25)5-7-19/h4-7,17,25H,3,8-16H2,1-2H3
• InChIKey: XTOGIZNLJWGLFK-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70720356) is 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is CC(C)CCN1CC2(CCCN(C(=O)c3ccc(CO)cc3)C2)CCC1=O.

What is the InChIKey of 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is XTOGIZNLJWGLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-17(2)9-13-23-15-22(11-8-20(23)26)10-3-12-24(16-22)21(27)19-6-4-18(14-25)5-7-19/h4-7,17,25H,3,8-16H2,1-2H3.

What are the key properties of 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?

8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).