2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol

C28H33N5O4 — CID 162016607

About 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol

2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol (PubChem CID 162016607) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol.

Molecular Properties

• Compound Name: 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol
• PubChem CID: 162016607
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol
• SMILES: CCCCc1nc2c(N)nc3ccc(CCCOCCCN=C=O)cc3c2n1Cc1cc(O)ccc1O
• InChI: InChI=1S/C28H33N5O4/c1-2-3-7-25-32-26-27(33(25)17-20-16-21(35)9-11-24(20)36)22-15-19(8-10-23(22)31-28(26)29)6-4-13-37-14-5-12-30-18-34/h8-11,15-16,35-36H,2-7,12-14,17H2,1H3,(H2,29,31)
• InChIKey: WHCQIBJQYWODGG-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 135.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol?

The IUPAC name of 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol (CID 162016607) is 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol.

What is the SMILES notation for 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol?

The canonical SMILES for 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol is CCCCc1nc2c(N)nc3ccc(CCCOCCCN=C=O)cc3c2n1Cc1cc(O)ccc1O.

What is the InChIKey of 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol?

The InChIKey is WHCQIBJQYWODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-2-3-7-25-32-26-27(33(25)17-20-16-21(35)9-11-24(20)36)22-15-19(8-10-23(22)31-28(26)29)6-4-13-37-14-5-12-30-18-34/h8-11,15-16,35-36H,2-7,12-14,17H2,1H3,(H2,29,31).

What are the key properties of 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol?

2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol has a molecular weight of 503.60 g/mol, XLogP of 4.64, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol is sourced from PubChem (CID 162016607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).