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

C₃₇H₅₁N₇O₅ — CID 53238061

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

Ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-piperidin-1-ylpropylcarbamoyl)amino]methyl]phenoxy]acetate (PubChem CID 53238061) has the molecular formula C₃₇H₅₁N₇O₅ and a molecular weight of 673.86 g/mol. Its IUPAC name is ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-piperidin-1-ylpropylcarbamoyl)amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-piperidin-1-ylpropylcarbamoyl)amino]methyl]phenoxy]acetate
• PubChem CID: 53238061
• Molecular Formula: C₃₇H₅₁N₇O₅
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.40
• IUPAC Name: ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-piperidin-1-ylpropylcarbamoyl)amino]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCCN2CCCCC2)c1
• InChI: InChI=1S/C37H51N7O5/c1-3-48-33(45)27-49-29-14-11-13-28(25-29)26-43(37(46)39-18-12-21-42-19-7-4-8-20-42)22-9-10-23-44-32(17-24-47-2)41-34-35(44)30-15-5-6-16-31(30)40-36(34)38/h5-6,11,13-16,25H,3-4,7-10,12,17-24,26-27H2,1-2H3,(H2,38,40)(H,39,46)
• InChIKey: YWMYJKGUXIFHMZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of Ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-piperidin-1-ylpropylcarbamoyl)amino]methyl]phenoxy]acetate (CID 53238061) is ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-piperidin-1-ylpropylcarbamoyl)amino]methyl]phenoxy]acetate.

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

The canonical SMILES for Ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-piperidin-1-ylpropylcarbamoyl)amino]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCCN2CCCCC2)c1.

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

The InChIKey is YWMYJKGUXIFHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O5/c1-3-48-33(45)27-49-29-14-11-13-28(25-29)26-43(37(46)39-18-12-21-42-19-7-4-8-20-42)22-9-10-23-44-32(17-24-47-2)41-34-35(44)30-15-5-6-16-31(30)40-36(34)38/h5-6,11,13-16,25H,3-4,7-10,12,17-24,26-27H2,1-2H3,(H2,38,40)(H,39,46).

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

Ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-piperidin-1-ylpropylcarbamoyl)amino]methyl]phenoxy]acetate has a molecular weight of 673.86 g/mol, XLogP of 5.17, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-piperidin-1-ylpropylcarbamoyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53238061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53238061 — identifiers, structure, computed properties (public domain)

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