4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol

C25H22BrN5O — CID 158391443

About 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol

4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol (PubChem CID 158391443) has the molecular formula C25H22BrN5O and a molecular weight of 488.39 g/mol. Its IUPAC name is 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol.

Molecular Properties

• Compound Name: 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol
• PubChem CID: 158391443
• Molecular Formula: C25H22BrN5O
• Molecular Weight: 488.39 g/mol
• Exact Mass: 487.10
• IUPAC Name: 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol
• SMILES: [H]/N=C(\CCc1ccc(O)c(C)c1)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
• InChI: InChI=1S/C25H22BrN5O/c1-15-12-16(3-11-23(15)32)2-10-22(27)17-5-8-20(9-6-17)30-31-24-21-13-19(26)7-4-18(21)14-29-25(24)28/h3-9,11-14,27,32H,2,10H2,1H3,(H2,28,29)/b27-22+,31-30+
• InChIKey: OSNUESJNGNVSSZ-YRPQUOBASA-N
• XLogP: 7.01
• TPSA: 107.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.39
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol?

The IUPAC name of 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol (CID 158391443) is 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol.

What is the SMILES notation for 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol?

The canonical SMILES for 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol is [H]/N=C(\CCc1ccc(O)c(C)c1)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1.

What is the InChIKey of 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol?

The InChIKey is OSNUESJNGNVSSZ-YRPQUOBASA-N. The full InChI is InChI=1S/C25H22BrN5O/c1-15-12-16(3-11-23(15)32)2-10-22(27)17-5-8-20(9-6-17)30-31-24-21-13-19(26)7-4-18(21)14-29-25(24)28/h3-9,11-14,27,32H,2,10H2,1H3,(H2,28,29)/b27-22+,31-30+.

What are the key properties of 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol?

4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol has a molecular weight of 488.39 g/mol, XLogP of 7.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol is sourced from PubChem (CID 158391443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).