2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate

C31H40N6O5 — CID 87316531

About 2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate

2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate (PubChem CID 87316531) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate
• PubChem CID: 87316531
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: 2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate
• SMILES: CCN(CC)[N+](CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)(Cc1cccc(OCC(=O)[O-])c1)C(C)=O
• InChI: InChI=1S/C31H40N6O5/c1-5-35(6-2)37(22(3)38,20-23-11-9-12-24(19-23)42-21-28(39)40)17-10-16-36-27(15-18-41-4)34-29-30(36)25-13-7-8-14-26(25)33-31(29)32/h7-9,11-14,19H,5-6,10,15-18,20-21H2,1-4H3,(H2-,32,33,39,40)
• InChIKey: FGUMJKIJORSTNX-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 135.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate?

The IUPAC name of 2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate (CID 87316531) is 2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate.

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

The canonical SMILES for 2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate is CCN(CC)[N+](CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)(Cc1cccc(OCC(=O)[O-])c1)C(C)=O.

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

The InChIKey is FGUMJKIJORSTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-5-35(6-2)37(22(3)38,20-23-11-9-12-24(19-23)42-21-28(39)40)17-10-16-36-27(15-18-41-4)34-29-30(36)25-13-7-8-14-26(25)33-31(29)32/h7-9,11-14,19H,5-6,10,15-18,20-21H2,1-4H3,(H2-,32,33,39,40).

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

2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate has a molecular weight of 576.70 g/mol, XLogP of 2.69, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate is sourced from PubChem (CID 87316531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).