2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile

C25H25N5O — CID 166161659

About 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile

2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile (PubChem CID 166161659) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile
• PubChem CID: 166161659
• Molecular Formula: C25H25N5O
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.21
• IUPAC Name: 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile
• SMILES: Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2C#N)C1
• InChI: InChI=1S/C25H25N5O/c1-18-6-2-3-8-20(18)16-29-12-13-30-23-10-11-28(17-22(23)24(31)27-25(29)30)15-21-9-5-4-7-19(21)14-26/h2-9H,10-13,15-17H2,1H3
• InChIKey: CQVUPJPUJPAFBY-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 65.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile?

The IUPAC name of 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile (CID 166161659) is 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile is Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2C#N)C1.

What is the InChIKey of 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile?

The InChIKey is CQVUPJPUJPAFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-18-6-2-3-8-20(18)16-29-12-13-30-23-10-11-28(17-22(23)24(31)27-25(29)30)15-21-9-5-4-7-19(21)14-26/h2-9H,10-13,15-17H2,1H3.

What are the key properties of 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile?

2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile has a molecular weight of 411.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-methylphenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-11-yl]methyl]benzonitrile is sourced from PubChem (CID 166161659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).