4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

C25H24N4O2 — CID 153386501

About 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (PubChem CID 153386501) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
• PubChem CID: 153386501
• Molecular Formula: C25H24N4O2
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.19
• IUPAC Name: 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
• SMILES: Cc1c(C(=O)CN2C3CCC2[C@H](O)C3)cc(C#CCCC#N)n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C25H24N4O2/c1-17-22(25(31)16-28-20-10-11-23(28)24(30)14-20)13-21(5-3-2-4-12-26)29(17)19-8-6-18(15-27)7-9-19/h6-9,13,20,23-24,30H,2,4,10-11,14,16H2,1H3/t20?,23?,24-/m1/s1
• InChIKey: RFQZEKKPJPEAKO-VZYOYLOZSA-N
• XLogP: 3.09
• TPSA: 93.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?

The IUPAC name of 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (CID 153386501) is 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.

What is the SMILES notation for 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?

The canonical SMILES for 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2C3CCC2[C@H](O)C3)cc(C#CCCC#N)n1-c1ccc(C#N)cc1.

What is the InChIKey of 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?

The InChIKey is RFQZEKKPJPEAKO-VZYOYLOZSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-17-22(25(31)16-28-20-10-11-23(28)24(30)14-20)13-21(5-3-2-4-12-26)29(17)19-8-6-18(15-27)7-9-19/h6-9,13,20,23-24,30H,2,4,10-11,14,16H2,1H3/t20?,23?,24-/m1/s1.

What are the key properties of 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?

4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile has a molecular weight of 412.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-cyanobut-1-ynyl)-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).