[1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide

C29H22N6O2 — CID 56598041

About [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide

[1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide (PubChem CID 56598041) has the molecular formula C29H22N6O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide.

Molecular Properties

• Compound Name: [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide
• PubChem CID: 56598041
• Molecular Formula: C29H22N6O2
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.18
• IUPAC Name: [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide
• SMILES: COc1ccc(-n2/c(=N/C#N)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)c(OC)c1
• InChI: InChI=1S/C29H22N6O2/c1-34-26-16-32-24-10-8-18(20-12-19-6-4-5-7-23(19)31-15-20)13-22(24)28(26)35(29(34)33-17-30)25-11-9-21(36-2)14-27(25)37-3/h4-16H,1-3H3/b33-29+
• InChIKey: BCLKCINJPNECLJ-XPXRSFDGSA-N
• XLogP: 5.13
• TPSA: 90.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide?

The IUPAC name of [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide (CID 56598041) is [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide.

What is the SMILES notation for [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide?

The canonical SMILES for [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide is COc1ccc(-n2/c(=N/C#N)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)c(OC)c1.

What is the InChIKey of [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide?

The InChIKey is BCLKCINJPNECLJ-XPXRSFDGSA-N. The full InChI is InChI=1S/C29H22N6O2/c1-34-26-16-32-24-10-8-18(20-12-19-6-4-5-7-23(19)31-15-20)13-22(24)28(26)35(29(34)33-17-30)25-11-9-21(36-2)14-27(25)37-3/h4-16H,1-3H3/b33-29+.

What are the key properties of [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide?

[1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide has a molecular weight of 486.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,4-dimethoxyphenyl)-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-ylidene]cyanamide is sourced from PubChem (CID 56598041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).