2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid

C26H31N5O4 — CID 67227454

About 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 67227454) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 67227454
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCNCc1cccc(OC(C)(C)C(=O)O)c1
• InChI: InChI=1S/C26H31N5O4/c1-26(2,25(32)33)35-18-8-6-7-17(15-18)16-28-12-13-31-21(11-14-34-3)30-22-23(31)19-9-4-5-10-20(19)29-24(22)27/h4-10,15,28H,11-14,16H2,1-3H3,(H2,27,29)(H,32,33)
• InChIKey: WPYQQENKLAIHQF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid (CID 67227454) is 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid is COCCc1nc2c(N)nc3ccccc3c2n1CCNCc1cccc(OC(C)(C)C(=O)O)c1.

What is the InChIKey of 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is WPYQQENKLAIHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-26(2,25(32)33)35-18-8-6-7-17(15-18)16-28-12-13-31-21(11-14-34-3)30-22-23(31)19-9-4-5-10-20(19)29-24(22)27/h4-10,15,28H,11-14,16H2,1-3H3,(H2,27,29)(H,32,33).

What are the key properties of 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid?

2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 477.57 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67227454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).