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

C34H44N6O5 — CID 171347370

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

ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate (PubChem CID 171347370) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate
• PubChem CID: 171347370
• Molecular Formula: C34H44N6O5
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.34
• IUPAC Name: ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN2CCCCC2)cc1
• InChI: InChI=1S/C34H44N6O5/c1-3-44-31(42)24-45-26-14-12-25(13-15-26)22-39(30(41)23-38-17-7-4-8-18-38)19-9-20-40-29(16-21-43-2)37-32-33(40)27-10-5-6-11-28(27)36-34(32)35/h5-6,10-15H,3-4,7-9,16-24H2,1-2H3,(H2,35,36)
• InChIKey: SUUFTAUHRKDWAM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate (CID 171347370) is ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN2CCCCC2)cc1.

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

The InChIKey is SUUFTAUHRKDWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-3-44-31(42)24-45-26-14-12-25(13-15-26)22-39(30(41)23-38-17-7-4-8-18-38)19-9-20-40-29(16-21-43-2)37-32-33(40)27-10-5-6-11-28(27)36-34(32)35/h5-6,10-15H,3-4,7-9,16-24H2,1-2H3,(H2,35,36).

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

ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate has a molecular weight of 616.76 g/mol, XLogP of 4.20, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 171347370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).