8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

C22H35N3O3 — CID 70783606

About 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70783606) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 70783606
• Molecular Formula: C22H35N3O3
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.27
• IUPAC Name: 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: Cc1ncc(CO)c(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)c1O
• InChI: InChI=1S/C22H35N3O3/c1-16(2)6-10-25-15-22(8-5-20(25)27)7-4-9-24(14-22)12-19-18(13-26)11-23-17(3)21(19)28/h11,16,26,28H,4-10,12-15H2,1-3H3
• InChIKey: YEJWSZXCQJWURI-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 76.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70783606) is 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1ncc(CO)c(CN2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)c1O.

What is the InChIKey of 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is YEJWSZXCQJWURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-16(2)6-10-25-15-22(8-5-20(25)27)7-4-9-24(14-22)12-19-18(13-26)11-23-17(3)21(19)28/h11,16,26,28H,4-10,12-15H2,1-3H3.

What are the key properties of 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?

8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 389.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70783606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).