2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid

C34H44FN7O5 — CID 67222600

About 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid

2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid (PubChem CID 67222600) has the molecular formula C34H44FN7O5 and a molecular weight of 649.77 g/mol. Its IUPAC name is 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid
• PubChem CID: 67222600
• Molecular Formula: C34H44FN7O5
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.34
• IUPAC Name: 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)N(CCN1CCCCC1)Cc1ccc(F)c(OCC(=O)O)c1
• InChI: InChI=1S/C34H44FN7O5/c1-46-20-13-29-39-31-32(25-9-3-4-10-27(25)38-33(31)36)42(29)17-8-5-14-37-34(45)41(19-18-40-15-6-2-7-16-40)22-24-11-12-26(35)28(21-24)47-23-30(43)44/h3-4,9-12,21H,2,5-8,13-20,22-23H2,1H3,(H2,36,38)(H,37,45)(H,43,44)
• InChIKey: CBQAJKVUZSUXGP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 148.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid?

The IUPAC name of 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid (CID 67222600) is 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid.

What is the SMILES notation for 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid?

The canonical SMILES for 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)N(CCN1CCCCC1)Cc1ccc(F)c(OCC(=O)O)c1.

What is the InChIKey of 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid?

The InChIKey is CBQAJKVUZSUXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN7O5/c1-46-20-13-29-39-31-32(25-9-3-4-10-27(25)38-33(31)36)42(29)17-8-5-14-37-34(45)41(19-18-40-15-6-2-7-16-40)22-24-11-12-26(35)28(21-24)47-23-30(43)44/h3-4,9-12,21H,2,5-8,13-20,22-23H2,1H3,(H2,36,38)(H,37,45)(H,43,44).

What are the key properties of 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid?

2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid has a molecular weight of 649.77 g/mol, XLogP of 4.44, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butylcarbamoyl-(2-piperidin-1-ylethyl)amino]methyl]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 67222600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).