4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one

C25H27BrN4O2 — CID 158055090

About 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one

4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one (PubChem CID 158055090) has the molecular formula C25H27BrN4O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one.

Molecular Properties

• Compound Name: 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one
• PubChem CID: 158055090
• Molecular Formula: C25H27BrN4O2
• Molecular Weight: 495.42 g/mol
• Exact Mass: 494.13
• IUPAC Name: 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(O)c(CCC(=O)CBr)c1
• InChI: InChI=1S/C25H27BrN4O2/c1-2-3-8-22-29-23-24(19-6-4-5-7-20(19)28-25(23)27)30(22)15-16-9-12-21(32)17(13-16)10-11-18(31)14-26/h4-7,9,12-13,32H,2-3,8,10-11,14-15H2,1H3,(H2,27,28)
• InChIKey: JMDIZIBJPCDWJO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 94.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.42
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one?

The IUPAC name of 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one (CID 158055090) is 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one.

What is the SMILES notation for 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one?

The canonical SMILES for 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(O)c(CCC(=O)CBr)c1.

What is the InChIKey of 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one?

The InChIKey is JMDIZIBJPCDWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O2/c1-2-3-8-22-29-23-24(19-6-4-5-7-20(19)28-25(23)27)30(22)15-16-9-12-21(32)17(13-16)10-11-18(31)14-26/h4-7,9,12-13,32H,2-3,8,10-11,14-15H2,1H3,(H2,27,28).

What are the key properties of 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one?

4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one has a molecular weight of 495.42 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one is sourced from PubChem (CID 158055090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).