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

C37H51N7O6 — CID 58294748

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

propan-2-yl 2-[3-[[2-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate (PubChem CID 58294748) has the molecular formula C37H51N7O6 and a molecular weight of 689.86 g/mol. Its IUPAC name is propan-2-yl 2-[3-[[2-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[3-[[2-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate
• PubChem CID: 58294748
• Molecular Formula: C37H51N7O6
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.39
• IUPAC Name: propan-2-yl 2-[3-[[2-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCOCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C37H51N7O6/c1-27(2)50-33(45)26-49-29-11-9-10-28(24-29)25-43(37(46)39-15-18-42-16-7-4-8-17-42)19-22-48-23-20-44-32(14-21-47-3)41-34-35(44)30-12-5-6-13-31(30)40-36(34)38/h5-6,9-13,24,27H,4,7-8,14-23,25-26H2,1-3H3,(H2,38,40)(H,39,46)
• InChIKey: GMDHMMNDRGUFMC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 146.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of propan-2-yl 2-[3-[[2-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate (CID 58294748) is propan-2-yl 2-[3-[[2-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[3-[[2-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCOCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)NCCN1CCCCC1.

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

The InChIKey is GMDHMMNDRGUFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O6/c1-27(2)50-33(45)26-49-29-11-9-10-28(24-29)25-43(37(46)39-15-18-42-16-7-4-8-17-42)19-22-48-23-20-44-32(14-21-47-3)41-34-35(44)30-12-5-6-13-31(30)40-36(34)38/h5-6,9-13,24,27H,4,7-8,14-23,25-26H2,1-3H3,(H2,38,40)(H,39,46).

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

propan-2-yl 2-[3-[[2-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate has a molecular weight of 689.86 g/mol, XLogP of 4.40, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[3-[[2-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 58294748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).