ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate

C32H38ClN5O5 — CID 58294700

About ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate

ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate (PubChem CID 58294700) has the molecular formula C32H38ClN5O5 and a molecular weight of 608.14 g/mol. Its IUPAC name is ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate
• PubChem CID: 58294700
• Molecular Formula: C32H38ClN5O5
• Molecular Weight: 608.14 g/mol
• Exact Mass: 607.26
• IUPAC Name: ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate
• SMILES: CCOC(=O)C1(Oc2cccc(CN(CCCn3c(CCOC)nc4c(N)nc5ccccc5c43)C(=O)CCl)c2)CCC1
• InChI: InChI=1S/C32H38ClN5O5/c1-3-42-31(40)32(14-7-15-32)43-23-10-6-9-22(19-23)21-37(27(39)20-33)16-8-17-38-26(13-18-41-2)36-28-29(38)24-11-4-5-12-25(24)35-30(28)34/h4-6,9-12,19H,3,7-8,13-18,20-21H2,1-2H3,(H2,34,35)
• InChIKey: TUQADQIJSHDUEF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.14
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate?

The IUPAC name of ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate (CID 58294700) is ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate.

What is the SMILES notation for ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate?

The canonical SMILES for ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate is CCOC(=O)C1(Oc2cccc(CN(CCCn3c(CCOC)nc4c(N)nc5ccccc5c43)C(=O)CCl)c2)CCC1.

What is the InChIKey of ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate?

The InChIKey is TUQADQIJSHDUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O5/c1-3-42-31(40)32(14-7-15-32)43-23-10-6-9-22(19-23)21-37(27(39)20-33)16-8-17-38-26(13-18-41-2)36-28-29(38)24-11-4-5-12-25(24)35-30(28)34/h4-6,9-12,19H,3,7-8,13-18,20-21H2,1-2H3,(H2,34,35).

What are the key properties of ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate?

ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 608.14 g/mol, XLogP of 4.88, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 58294700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).