3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one

C30H27N7O2 — CID 134295330

About 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one

3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one (PubChem CID 134295330) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
• PubChem CID: 134295330
• Molecular Formula: C30H27N7O2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
• SMILES: C=C(NC(C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1)c1ncc(OC)nc1N
• InChI: InChI=1S/C30H27N7O2/c1-19(34-20(2)28-29(31)35-26(39-4)17-32-28)25-15-23-10-8-9-22(14-13-21-16-33-36(3)18-21)27(23)30(38)37(25)24-11-6-5-7-12-24/h5-12,15-19,34H,2H2,1,3-4H3,(H2,31,35)
• InChIKey: SVNHRVUWFPUDQB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 112.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one (CID 134295330) is 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one is C=C(NC(C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1)c1ncc(OC)nc1N.

What is the InChIKey of 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?

The InChIKey is SVNHRVUWFPUDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2/c1-19(34-20(2)28-29(31)35-26(39-4)17-32-28)25-15-23-10-8-9-22(14-13-21-16-33-36(3)18-21)27(23)30(38)37(25)24-11-6-5-7-12-24/h5-12,15-19,34H,2H2,1,3-4H3,(H2,31,35).

What are the key properties of 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?

3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one has a molecular weight of 517.59 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 134295330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).