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

C28H32ClN5O5 — CID 58294753

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

methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]acetate (PubChem CID 58294753) has the molecular formula C28H32ClN5O5 and a molecular weight of 554.05 g/mol. Its IUPAC name is methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]acetate
• PubChem CID: 58294753
• Molecular Formula: C28H32ClN5O5
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.21
• IUPAC Name: methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]acetate
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CCl
• InChI: InChI=1S/C28H32ClN5O5/c1-37-15-12-23-32-26-27(21-6-3-4-7-22(21)31-28(26)30)34(23)14-5-13-33(24(35)16-29)17-19-8-10-20(11-9-19)39-18-25(36)38-2/h3-4,6-11H,5,12-18H2,1-2H3,(H2,30,31)
• InChIKey: MXHCDFNGUKOOSR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]acetate (CID 58294753) is methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CCl.

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

The InChIKey is MXHCDFNGUKOOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O5/c1-37-15-12-23-32-26-27(21-6-3-4-7-22(21)31-28(26)30)34(23)14-5-13-33(24(35)16-29)17-19-8-10-20(11-9-19)39-18-25(36)38-2/h3-4,6-11H,5,12-18H2,1-2H3,(H2,30,31).

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

methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]acetate has a molecular weight of 554.05 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 58294753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).