N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide

C29H36IN5O4 — CID 159269402

About N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide

N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide (PubChem CID 159269402) has the molecular formula C29H36IN5O4 and a molecular weight of 645.54 g/mol. Its IUPAC name is N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide
• PubChem CID: 159269402
• Molecular Formula: C29H36IN5O4
• Molecular Weight: 645.54 g/mol
• Exact Mass: 645.18
• IUPAC Name: N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide
• SMILES: CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CI)ccc3c2n1Cc1cccc(O)c1O
• InChI: InChI=1S/C29H36IN5O4/c1-2-3-10-24-34-26-27(35(24)18-20-8-4-9-23(36)28(20)38)21-12-11-19(16-22(21)33-29(26)31)7-5-14-39-15-6-13-32-25(37)17-30/h4,8-9,11-12,16,36,38H,2-3,5-7,10,13-15,17-18H2,1H3,(H2,31,33)(H,32,37)
• InChIKey: WITHGHBHCOYLTR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 135.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.54
LogP ≤ 5	4.86
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide?

The IUPAC name of N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide (CID 159269402) is N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide.

What is the SMILES notation for N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide?

The canonical SMILES for N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide is CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CI)ccc3c2n1Cc1cccc(O)c1O.

What is the InChIKey of N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide?

The InChIKey is WITHGHBHCOYLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36IN5O4/c1-2-3-10-24-34-26-27(35(24)18-20-8-4-9-23(36)28(20)38)21-12-11-19(16-22(21)33-29(26)31)7-5-14-39-15-6-13-32-25(37)17-30/h4,8-9,11-12,16,36,38H,2-3,5-7,10,13-15,17-18H2,1H3,(H2,31,33)(H,32,37).

What are the key properties of N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide?

N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide has a molecular weight of 645.54 g/mol, XLogP of 4.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide is sourced from PubChem (CID 159269402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).