6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine

C27H36FN5 — CID 166954745

About 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine

6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine (PubChem CID 166954745) has the molecular formula C27H36FN5 and a molecular weight of 449.62 g/mol. Its IUPAC name is 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
• PubChem CID: 166954745
• Molecular Formula: C27H36FN5
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.30
• IUPAC Name: 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1)C1(F)CCN(CCCC(C)C)CC1
• InChI: InChI=1S/C27H36FN5/c1-19(2)7-6-12-33-13-10-27(28,11-14-33)20(3)31-26-16-24-15-22(8-9-23(24)17-30-26)25-18-29-21(4)32(25)5/h8-9,15-19H,3,6-7,10-14H2,1-2,4-5H3,(H,30,31)
• InChIKey: OZBANGXVIHXKSL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?

The IUPAC name of 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine (CID 166954745) is 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine.

What is the SMILES notation for 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?

The canonical SMILES for 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1)C1(F)CCN(CCCC(C)C)CC1.

What is the InChIKey of 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?

The InChIKey is OZBANGXVIHXKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5/c1-19(2)7-6-12-33-13-10-27(28,11-14-33)20(3)31-26-16-24-15-22(8-9-23(24)17-30-26)25-18-29-21(4)32(25)5/h8-9,15-19H,3,6-7,10-14H2,1-2,4-5H3,(H,30,31).

What are the key properties of 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine?

6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine has a molecular weight of 449.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166954745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).