3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol

C26H32N4O2 — CID 153388972

About 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol

3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (PubChem CID 153388972) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
• PubChem CID: 153388972
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
• SMILES: CCCCc1nc2c(N)nc3cc(C(C)(C)CC)ccc3c2n1Cc1cccc(O)c1O
• InChI: InChI=1S/C26H32N4O2/c1-5-7-11-21-29-22-23(30(21)15-16-9-8-10-20(31)24(16)32)18-13-12-17(26(3,4)6-2)14-19(18)28-25(22)27/h8-10,12-14,31-32H,5-7,11,15H2,1-4H3,(H2,27,28)
• InChIKey: SOIJYUPRAYLVGT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 97.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?

The IUPAC name of 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (CID 153388972) is 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.

What is the SMILES notation for 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?

The canonical SMILES for 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is CCCCc1nc2c(N)nc3cc(C(C)(C)CC)ccc3c2n1Cc1cccc(O)c1O.

What is the InChIKey of 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?

The InChIKey is SOIJYUPRAYLVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-5-7-11-21-29-22-23(30(21)15-16-9-8-10-20(31)24(16)32)18-13-12-17(26(3,4)6-2)14-19(18)28-25(22)27/h8-10,12-14,31-32H,5-7,11,15H2,1-4H3,(H2,27,28).

What are the key properties of 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?

3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol has a molecular weight of 432.57 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 153388972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).