3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile

C29H29N3O — CID 134203165

About 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile

3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile (PubChem CID 134203165) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile
• PubChem CID: 134203165
• Molecular Formula: C29H29N3O
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.23
• IUPAC Name: 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile
• SMILES: N#Cc1cccc(C2C3CC4CC2CC(C(O)CC2c5ccccc5-c5cncn52)(C4)C3)c1
• InChI: InChI=1S/C29H29N3O/c30-15-18-4-3-5-20(8-18)28-21-9-19-10-22(28)14-29(12-19,13-21)27(33)11-25-23-6-1-2-7-24(23)26-16-31-17-32(25)26/h1-8,16-17,19,21-22,25,27-28,33H,9-14H2
• InChIKey: QZJSAHBQAHZWKR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 61.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile?

The IUPAC name of 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile (CID 134203165) is 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile.

What is the SMILES notation for 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile?

The canonical SMILES for 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile is N#Cc1cccc(C2C3CC4CC2CC(C(O)CC2c5ccccc5-c5cncn52)(C4)C3)c1.

What is the InChIKey of 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile?

The InChIKey is QZJSAHBQAHZWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O/c30-15-18-4-3-5-20(8-18)28-21-9-19-10-22(28)14-29(12-19,13-21)27(33)11-25-23-6-1-2-7-24(23)26-16-31-17-32(25)26/h1-8,16-17,19,21-22,25,27-28,33H,9-14H2.

What are the key properties of 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile?

3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile has a molecular weight of 435.57 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile is sourced from PubChem (CID 134203165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).