[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid

C29H30BN5O3 — CID 71009411

About [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid

[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid (PubChem CID 71009411) has the molecular formula C29H30BN5O3 and a molecular weight of 507.40 g/mol. Its IUPAC name is [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid
• PubChem CID: 71009411
• Molecular Formula: C29H30BN5O3
• Molecular Weight: 507.40 g/mol
• Exact Mass: 507.24
• IUPAC Name: [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2ccc(B(O)O)cc2)cc1
• InChI: InChI=1S/C29H30BN5O3/c1-2-3-8-25-34-26-27(23-6-4-5-7-24(23)33-28(26)31)35(25)18-20-11-9-19(10-12-20)17-32-29(36)21-13-15-22(16-14-21)30(37)38/h4-7,9-16,37-38H,2-3,8,17-18H2,1H3,(H2,31,33)(H,32,36)
• InChIKey: MMFKYNGNJDBYJN-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 126.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid?

The IUPAC name of [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid (CID 71009411) is [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid.

What is the SMILES notation for [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid?

The canonical SMILES for [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2ccc(B(O)O)cc2)cc1.

What is the InChIKey of [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid?

The InChIKey is MMFKYNGNJDBYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BN5O3/c1-2-3-8-25-34-26-27(23-6-4-5-7-24(23)33-28(26)31)35(25)18-20-11-9-19(10-12-20)17-32-29(36)21-13-15-22(16-14-21)30(37)38/h4-7,9-16,37-38H,2-3,8,17-18H2,1H3,(H2,31,33)(H,32,36).

What are the key properties of [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid?

[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid has a molecular weight of 507.40 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 71009411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).