4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C27H24N8O2 — CID 87097721

About 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 87097721) has the molecular formula C27H24N8O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 87097721
• Molecular Formula: C27H24N8O2
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.20
• IUPAC Name: 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: Cn1/c(=N\C#N)n(-c2ccc(C(C)(C)C#N)nc2)c2c3cc(C4=CCN(C(=O)O)CC4)ccc3ncc21
• InChI: InChI=1S/C27H24N8O2/c1-27(2,15-28)23-7-5-19(13-31-23)35-24-20-12-18(17-8-10-34(11-9-17)26(36)37)4-6-21(20)30-14-22(24)33(3)25(35)32-16-29/h4-8,12-14H,9-11H2,1-3H3,(H,36,37)/b32-25+
• InChIKey: PSUZJLWATJUYHV-WGPBWIAQSA-N
• XLogP: 3.86
• TPSA: 136.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 87097721) is 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is Cn1/c(=N\C#N)n(-c2ccc(C(C)(C)C#N)nc2)c2c3cc(C4=CCN(C(=O)O)CC4)ccc3ncc21.

What is the InChIKey of 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is PSUZJLWATJUYHV-WGPBWIAQSA-N. The full InChI is InChI=1S/C27H24N8O2/c1-27(2,15-28)23-7-5-19(13-31-23)35-24-20-12-18(17-8-10-34(11-9-17)26(36)37)4-6-21(20)30-14-22(24)33(3)25(35)32-16-29/h4-8,12-14H,9-11H2,1-3H3,(H,36,37)/b32-25+.

What are the key properties of 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 87097721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).