1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one

C26H25ClN4O — CID 158797792

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one (PubChem CID 158797792) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one
• PubChem CID: 158797792
• Molecular Formula: C26H25ClN4O
• Molecular Weight: 444.97 g/mol
• Exact Mass: 444.17
• IUPAC Name: 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one
• SMILES: Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCCC2=NCCN2)cc1
• InChI: InChI=1S/C26H25ClN4O/c27-21-12-11-20-17-31-26(28)22(23(20)16-21)13-8-18-6-9-19(10-7-18)24(32)4-2-1-3-5-25-29-14-15-30-25/h6-7,9-12,16-17H,1-5,14-15H2,(H2,28,31)(H,29,30)
• InChIKey: CAGYHOSZZLHJJU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 80.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.97
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one?

The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one (CID 158797792) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one.

What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one?

The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCCC2=NCCN2)cc1.

What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one?

The InChIKey is CAGYHOSZZLHJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c27-21-12-11-20-17-31-26(28)22(23(20)16-21)13-8-18-6-9-19(10-7-18)24(32)4-2-1-3-5-25-29-14-15-30-25/h6-7,9-12,16-17H,1-5,14-15H2,(H2,28,31)(H,29,30).

What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one?

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one has a molecular weight of 444.97 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one is sourced from PubChem (CID 158797792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).