6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine

C28H31N3 — CID 145392240

About 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine

6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine (PubChem CID 145392240) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
• PubChem CID: 145392240
• Molecular Formula: C28H31N3
• Molecular Weight: 409.58 g/mol
• Exact Mass: 409.25
• IUPAC Name: 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
• SMILES: C=C/C(=C\C)c1ccc2cnc(NC(=C)c3cccc(CC4CCNCC4)c3)cc2c1
• InChI: InChI=1S/C28H31N3/c1-4-23(5-2)25-9-10-26-19-30-28(18-27(26)17-25)31-20(3)24-8-6-7-22(16-24)15-21-11-13-29-14-12-21/h4-10,16-19,21,29H,1,3,11-15H2,2H3,(H,30,31)/b23-5+
• InChIKey: YXYRSDYHLQRGPE-MUDSWDHVSA-N
• XLogP: 6.45
• TPSA: 36.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.58
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine?

The IUPAC name of 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine (CID 145392240) is 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine.

What is the SMILES notation for 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine?

The canonical SMILES for 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine is C=C/C(=C\C)c1ccc2cnc(NC(=C)c3cccc(CC4CCNCC4)c3)cc2c1.

What is the InChIKey of 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine?

The InChIKey is YXYRSDYHLQRGPE-MUDSWDHVSA-N. The full InChI is InChI=1S/C28H31N3/c1-4-23(5-2)25-9-10-26-19-30-28(18-27(26)17-25)31-20(3)24-8-6-7-22(16-24)15-21-11-13-29-14-12-21/h4-10,16-19,21,29H,1,3,11-15H2,2H3,(H,30,31)/b23-5+.

What are the key properties of 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine?

6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine has a molecular weight of 409.58 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 145392240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).