3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

C23H27N5O — CID 70780252

About 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 70780252) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
• PubChem CID: 70780252
• Molecular Formula: C23H27N5O
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.22
• IUPAC Name: 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
• SMILES: Cc1cnc(CN2CC3(CCC2=O)CCN(Cc2cccc(C#N)c2)CC3)cn1
• InChI: InChI=1S/C23H27N5O/c1-18-13-26-21(14-25-18)16-28-17-23(6-5-22(28)29)7-9-27(10-8-23)15-20-4-2-3-19(11-20)12-24/h2-4,11,13-14H,5-10,15-17H2,1H3
• InChIKey: FONTXUGVAUEWSN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 73.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?

The IUPAC name of 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 70780252) is 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is Cc1cnc(CN2CC3(CCC2=O)CCN(Cc2cccc(C#N)c2)CC3)cn1.

What is the InChIKey of 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?

The InChIKey is FONTXUGVAUEWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-18-13-26-21(14-25-18)16-28-17-23(6-5-22(28)29)7-9-27(10-8-23)15-20-4-2-3-19(11-20)12-24/h2-4,11,13-14H,5-10,15-17H2,1H3.

What are the key properties of 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?

3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 389.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 70780252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).