3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile

C23H27N5O — CID 97125301

About 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile

3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile (PubChem CID 97125301) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile
• PubChem CID: 97125301
• Molecular Formula: C23H27N5O
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.22
• IUPAC Name: 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile
• SMILES: Cc1cnc(CN2C[C@]3(CCCN(Cc4cccc(C#N)c4)C3)CCC2=O)cn1
• InChI: InChI=1S/C23H27N5O/c1-18-12-26-21(13-25-18)15-28-17-23(8-6-22(28)29)7-3-9-27(16-23)14-20-5-2-4-19(10-20)11-24/h2,4-5,10,12-13H,3,6-9,14-17H2,1H3/t23-/m1/s1
• InChIKey: KSDQVAXNEJIEJR-HSZRJFAPSA-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-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile?

The IUPAC name of 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile (CID 97125301) is 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile is Cc1cnc(CN2C[C@]3(CCCN(Cc4cccc(C#N)c4)C3)CCC2=O)cn1.

What is the InChIKey of 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile?

The InChIKey is KSDQVAXNEJIEJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27N5O/c1-18-12-26-21(13-25-18)15-28-17-23(8-6-22(28)29)7-3-9-27(16-23)14-20-5-2-4-19(10-20)11-24/h2,4-5,10,12-13H,3,6-9,14-17H2,1H3/t23-/m1/s1.

What are the key properties of 3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile?

3-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-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-[[(6R)-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 97125301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).