3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile

C22H27N5O — CID 97146222

About 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile

3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile (PubChem CID 97146222) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile
• PubChem CID: 97146222
• Molecular Formula: C22H27N5O
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.22
• IUPAC Name: 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile
• SMILES: N#Cc1cccc(CN2CCC[C@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)c1
• InChI: InChI=1S/C22H27N5O/c23-12-18-3-1-4-19(11-18)14-26-9-2-7-22(15-26)8-5-21(28)27(16-22)10-6-20-13-24-17-25-20/h1,3-4,11,13,17H,2,5-10,14-16H2,(H,24,25)/t22-/m0/s1
• InChIKey: MJWISTGUUGPSRE-QFIPXVFZSA-N
• XLogP: 2.73
• TPSA: 76.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile?

The IUPAC name of 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile (CID 97146222) is 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC[C@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)c1.

What is the InChIKey of 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile?

The InChIKey is MJWISTGUUGPSRE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27N5O/c23-12-18-3-1-4-19(11-18)14-26-9-2-7-22(15-26)8-5-21(28)27(16-22)10-6-20-13-24-17-25-20/h1,3-4,11,13,17H,2,5-10,14-16H2,(H,24,25)/t22-/m0/s1.

What are the key properties of 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile?

3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 97146222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).