2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid

C32H42N6O5 — CID 67222562

About 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid

2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid (PubChem CID 67222562) has the molecular formula C32H42N6O5 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid
• PubChem CID: 67222562
• Molecular Formula: C32H42N6O5
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.32
• IUPAC Name: 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid
• SMILES: CCN(CC)CC(=O)N(CCCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)O)c1
• InChI: InChI=1S/C32H42N6O5/c1-4-36(5-2)21-28(39)37(20-23-11-10-12-24(19-23)43-22-29(40)41)16-8-9-17-38-27(15-18-42-3)35-30-31(38)25-13-6-7-14-26(25)34-32(30)33/h6-7,10-14,19H,4-5,8-9,15-18,20-22H2,1-3H3,(H2,33,34)(H,40,41)
• InChIKey: KKDJDRGPOCSFPK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 136.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
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-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid (CID 67222562) is 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid is CCN(CC)CC(=O)N(CCCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)O)c1.

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

The InChIKey is KKDJDRGPOCSFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O5/c1-4-36(5-2)21-28(39)37(20-23-11-10-12-24(19-23)43-22-29(40)41)16-8-9-17-38-27(15-18-42-3)35-30-31(38)25-13-6-7-14-26(25)34-32(30)33/h6-7,10-14,19H,4-5,8-9,15-18,20-22H2,1-3H3,(H2,33,34)(H,40,41).

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

2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 590.73 g/mol, XLogP of 3.97, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 67222562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).