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

C28H33N5O4 — CID 158768527

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

3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (PubChem CID 158768527) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
• PubChem CID: 158768527
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
• SMILES: CCCCc1nc2c(N)nc3ccc(CCCOCCCN=C=O)cc3c2n1Cc1cccc(O)c1O
• InChI: InChI=1S/C28H33N5O4/c1-2-3-10-24-32-25-26(33(24)17-20-8-4-9-23(35)27(20)36)21-16-19(11-12-22(21)31-28(25)29)7-5-14-37-15-6-13-30-18-34/h4,8-9,11-12,16,35-36H,2-3,5-7,10,13-15,17H2,1H3,(H2,29,31)
• InChIKey: UNOSOWJJZWJJBE-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (CID 158768527) is 3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.

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

The canonical SMILES for 3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is CCCCc1nc2c(N)nc3ccc(CCCOCCCN=C=O)cc3c2n1Cc1cccc(O)c1O.

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

The InChIKey is UNOSOWJJZWJJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-2-3-10-24-32-25-26(33(24)17-20-8-4-9-23(35)27(20)36)21-16-19(11-12-22(21)31-28(25)29)7-5-14-37-15-6-13-30-18-34/h4,8-9,11-12,16,35-36H,2-3,5-7,10,13-15,17H2,1H3,(H2,29,31).

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

3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-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 3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 158768527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).