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

C33H42N6O5 — CID 53238292

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

methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate (PubChem CID 53238292) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is methyl 2-[3-[[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: methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate
• PubChem CID: 53238292
• Molecular Formula: C33H42N6O5
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.32
• IUPAC Name: methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN1CCCCC1
• InChI: InChI=1S/C33H42N6O5/c1-42-19-14-28-36-31-32(26-12-4-5-13-27(26)35-33(31)34)39(28)18-9-17-38(29(40)22-37-15-6-3-7-16-37)21-24-10-8-11-25(20-24)44-23-30(41)43-2/h4-5,8,10-13,20H,3,6-7,9,14-19,21-23H2,1-2H3,(H2,34,35)
• InChIKey: LUEKAZMVPWTVDO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[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 methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate (CID 53238292) is methyl 2-[3-[[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 methyl 2-[3-[[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 methyl 2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-piperidin-1-ylacetyl)amino]methyl]phenoxy]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN1CCCCC1.

What is the InChIKey of methyl 2-[3-[[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 LUEKAZMVPWTVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-42-19-14-28-36-31-32(26-12-4-5-13-27(26)35-33(31)34)39(28)18-9-17-38(29(40)22-37-15-6-3-7-16-37)21-24-10-8-11-25(20-24)44-23-30(41)43-2/h4-5,8,10-13,20H,3,6-7,9,14-19,21-23H2,1-2H3,(H2,34,35).

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

methyl 2-[3-[[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 602.74 g/mol, XLogP of 3.81, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[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 53238292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).