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

C25H22BrN5O — CID 158391443

IUPAC4-[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
InChIInChI=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+
InChIKeyOSNUESJNGNVSSZ-YRPQUOBASA-N
MW488.39 g/mol
LogP7.01
Rot. Bonds6

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 Name4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol
PubChem CID158391443
Molecular FormulaC25H22BrN5O
Molecular Weight488.39 g/mol
Exact Mass487.10
IUPAC Name4-[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
InChIInChI=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+
InChIKeyOSNUESJNGNVSSZ-YRPQUOBASA-N
XLogP7.01
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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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).