propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate

C37H50FN7O5 — CID 53238751

About propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate

propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate (PubChem CID 53238751) has the molecular formula C37H50FN7O5 and a molecular weight of 691.85 g/mol. Its IUPAC name is propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate
• PubChem CID: 53238751
• Molecular Formula: C37H50FN7O5
• Molecular Weight: 691.85 g/mol
• Exact Mass: 691.39
• IUPAC Name: propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(=O)OC(C)C)c1)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C37H50FN7O5/c1-26(2)50-33(46)25-49-31-23-27(13-14-29(31)38)24-44(37(47)40-16-21-43-17-7-4-8-18-43)19-9-10-20-45-32(15-22-48-3)42-34-35(45)28-11-5-6-12-30(28)41-36(34)39/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,39,41)(H,40,47)
• InChIKey: RHAOADBZSTXBHG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.85
LogP ≤ 5	5.30
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 propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?

The IUPAC name of propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate (CID 53238751) is propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(=O)OC(C)C)c1)C(=O)NCCN1CCCCC1.

What is the InChIKey of propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?

The InChIKey is RHAOADBZSTXBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN7O5/c1-26(2)50-33(46)25-49-31-23-27(13-14-29(31)38)24-44(37(47)40-16-21-43-17-7-4-8-18-43)19-9-10-20-45-32(15-22-48-3)42-34-35(45)28-11-5-6-12-30(28)41-36(34)39/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,39,41)(H,40,47).

What are the key properties of propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate?

propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate has a molecular weight of 691.85 g/mol, XLogP of 5.30, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 53238751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).