2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

C29H26N4O2 — CID 175554781

About 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 175554781) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
• PubChem CID: 175554781
• Molecular Formula: C29H26N4O2
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.21
• IUPAC Name: 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
• SMILES: COc1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(C(C)(C)C#N)cc5)c4c3c2)cc1CO
• InChI: InChI=1S/C29H26N4O2/c1-18-32-26-15-31-25-11-5-20(19-6-12-27(35-4)21(13-19)16-34)14-24(25)28(26)33(18)23-9-7-22(8-10-23)29(2,3)17-30/h5-15,34H,16H2,1-4H3
• InChIKey: FWIPOVRYHGNBPR-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 83.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (CID 175554781) is 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is COc1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(C(C)(C)C#N)cc5)c4c3c2)cc1CO.

What is the InChIKey of 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?

The InChIKey is FWIPOVRYHGNBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-18-32-26-15-31-25-11-5-20(19-6-12-27(35-4)21(13-19)16-34)14-24(25)28(26)33(18)23-9-7-22(8-10-23)29(2,3)17-30/h5-15,34H,16H2,1-4H3.

What are the key properties of 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?

2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 462.55 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 175554781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).