ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate

C30H39N5O4 — CID 67222607

About ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 67222607) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate
• PubChem CID: 67222607
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate
• SMILES: CCCOCc1nc2c(N)nc3ccccc3c2n1CCCNCc1cccc(OC(C)(C)C(=O)OCC)c1
• InChI: InChI=1S/C30H39N5O4/c1-5-17-37-20-25-34-26-27(23-13-7-8-14-24(23)33-28(26)31)35(25)16-10-15-32-19-21-11-9-12-22(18-21)39-30(3,4)29(36)38-6-2/h7-9,11-14,18,32H,5-6,10,15-17,19-20H2,1-4H3,(H2,31,33)
• InChIKey: DUSBJWXPUSGYPP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.99
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 ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate (CID 67222607) is ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate is CCCOCc1nc2c(N)nc3ccccc3c2n1CCCNCc1cccc(OC(C)(C)C(=O)OCC)c1.

What is the InChIKey of ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate?

The InChIKey is DUSBJWXPUSGYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-5-17-37-20-25-34-26-27(23-13-7-8-14-24(23)33-28(26)31)35(25)16-10-15-32-19-21-11-9-12-22(18-21)39-30(3,4)29(36)38-6-2/h7-9,11-14,18,32H,5-6,10,15-17,19-20H2,1-4H3,(H2,31,33).

What are the key properties of ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate?

ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 533.67 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 67222607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).