2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid

C34H45N7O5 — CID 67222605

About 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid

2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid (PubChem CID 67222605) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid
• PubChem CID: 67222605
• Molecular Formula: C34H45N7O5
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.35
• IUPAC Name: 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(OCC(=O)O)cc1)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C34H45N7O5/c1-45-22-15-29-38-31-32(27-9-3-4-10-28(27)37-33(31)35)41(29)20-8-7-19-40(34(44)36-16-21-39-17-5-2-6-18-39)23-25-11-13-26(14-12-25)46-24-30(42)43/h3-4,9-14H,2,5-8,15-24H2,1H3,(H2,35,37)(H,36,44)(H,42,43)
• InChIKey: XMSZPOPLWUJLAD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 148.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	4.30
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-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid (CID 67222605) is 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid is COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(OCC(=O)O)cc1)C(=O)NCCN1CCCCC1.

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

The InChIKey is XMSZPOPLWUJLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O5/c1-45-22-15-29-38-31-32(27-9-3-4-10-28(27)37-33(31)35)41(29)20-8-7-19-40(34(44)36-16-21-39-17-5-2-6-18-39)23-25-11-13-26(14-12-25)46-24-30(42)43/h3-4,9-14H,2,5-8,15-24H2,1H3,(H2,35,37)(H,36,44)(H,42,43).

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

2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 631.78 g/mol, XLogP of 4.30, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 67222605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).