methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate

C36H50N6O5 — CID 53238528

About methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate

methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 53238528) has the molecular formula C36H50N6O5 and a molecular weight of 646.83 g/mol. Its IUPAC name is methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate
• PubChem CID: 53238528
• Molecular Formula: C36H50N6O5
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.38
• IUPAC Name: methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCCN1CCOCC1)Cc1cccc(OC(C)(C)C(=O)OC)c1
• InChI: InChI=1S/C36H50N6O5/c1-36(2,35(43)45-4)47-28-12-9-11-27(25-28)26-41(18-10-17-40-20-23-46-24-21-40)16-7-8-19-42-31(15-22-44-3)39-32-33(42)29-13-5-6-14-30(29)38-34(32)37/h5-6,9,11-14,25H,7-8,10,15-24,26H2,1-4H3,(H2,37,38)
• InChIKey: URWCJXUFUIUVIE-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
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 methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate?

The IUPAC name of methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate (CID 53238528) is methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate is COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCCN1CCOCC1)Cc1cccc(OC(C)(C)C(=O)OC)c1.

What is the InChIKey of methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate?

The InChIKey is URWCJXUFUIUVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O5/c1-36(2,35(43)45-4)47-28-12-9-11-27(25-28)26-41(18-10-17-40-20-23-46-24-21-40)16-7-8-19-42-31(15-22-44-3)39-32-33(42)29-13-5-6-14-30(29)38-34(32)37/h5-6,9,11-14,25H,7-8,10,15-24,26H2,1-4H3,(H2,37,38).

What are the key properties of methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate?

methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 646.83 g/mol, XLogP of 4.69, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 53238528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).