N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide

C27H32IN5O4 — CID 160710706

About N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide

N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide (PubChem CID 160710706) has the molecular formula C27H32IN5O4 and a molecular weight of 617.49 g/mol. Its IUPAC name is N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide
• PubChem CID: 160710706
• Molecular Formula: C27H32IN5O4
• Molecular Weight: 617.49 g/mol
• Exact Mass: 617.15
• IUPAC Name: N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide
• SMILES: CCCCc1nc2c(N)nc3ccc(CCOCCNC(=O)CI)cc3c2n1Cc1cc(O)ccc1O
• InChI: InChI=1S/C27H32IN5O4/c1-2-3-4-23-32-25-26(33(23)16-18-14-19(34)6-8-22(18)35)20-13-17(5-7-21(20)31-27(25)29)9-11-37-12-10-30-24(36)15-28/h5-8,13-14,34-35H,2-4,9-12,15-16H2,1H3,(H2,29,31)(H,30,36)
• InChIKey: UJBJUQMFSGISCU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 135.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.49
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide?

The IUPAC name of N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide (CID 160710706) is N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide.

What is the SMILES notation for N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide?

The canonical SMILES for N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide is CCCCc1nc2c(N)nc3ccc(CCOCCNC(=O)CI)cc3c2n1Cc1cc(O)ccc1O.

What is the InChIKey of N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide?

The InChIKey is UJBJUQMFSGISCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32IN5O4/c1-2-3-4-23-32-25-26(33(23)16-18-14-19(34)6-8-22(18)35)20-13-17(5-7-21(20)31-27(25)29)9-11-37-12-10-30-24(36)15-28/h5-8,13-14,34-35H,2-4,9-12,15-16H2,1H3,(H2,29,31)(H,30,36).

What are the key properties of N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide?

N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide has a molecular weight of 617.49 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide is sourced from PubChem (CID 160710706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).