[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate

C31H39N7O7 — CID 71615998

About [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate

[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate (PubChem CID 71615998) has the molecular formula C31H39N7O7 and a molecular weight of 621.70 g/mol. Its IUPAC name is [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate
• PubChem CID: 71615998
• Molecular Formula: C31H39N7O7
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.29
• IUPAC Name: [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OC(=O)COCCOCCNC(=O)c1ccc(C(=O)NN)cc1
• InChI: InChI=1S/C31H39N7O7/c1-4-42-17-24-36-26-27(22-7-5-6-8-23(22)35-28(26)32)38(24)19-31(2,3)45-25(39)18-44-16-15-43-14-13-34-29(40)20-9-11-21(12-10-20)30(41)37-33/h5-12H,4,13-19,33H2,1-3H3,(H2,32,35)(H,34,40)(H,37,41)
• InChIKey: RHIFCTWJWRVVKA-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 194.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate?

The IUPAC name of [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate (CID 71615998) is [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate.

What is the SMILES notation for [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate?

The canonical SMILES for [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate is CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OC(=O)COCCOCCNC(=O)c1ccc(C(=O)NN)cc1.

What is the InChIKey of [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate?

The InChIKey is RHIFCTWJWRVVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O7/c1-4-42-17-24-36-26-27(22-7-5-6-8-23(22)35-28(26)32)38(24)19-31(2,3)45-25(39)18-44-16-15-43-14-13-34-29(40)20-9-11-21(12-10-20)30(41)37-33/h5-12H,4,13-19,33H2,1-3H3,(H2,32,35)(H,34,40)(H,37,41).

What are the key properties of [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate?

[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate has a molecular weight of 621.70 g/mol, XLogP of 2.09, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] 2-[2-[2-[[4-(hydrazinecarbonyl)benzoyl]amino]ethoxy]ethoxy]acetate is sourced from PubChem (CID 71615998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).