6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine

C21H22N4S — CID 142575147

About 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine

6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine (PubChem CID 142575147) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine
• PubChem CID: 142575147
• Molecular Formula: C21H22N4S
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.16
• IUPAC Name: 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cncn3C)ccc2cn1)C(=C)SC=C(C)C
• InChI: InChI=1S/C21H22N4S/c1-14(2)12-26-16(4)15(3)24-21-9-19-8-17(6-7-18(19)10-23-21)20-11-22-13-25(20)5/h6-13H,3-4H2,1-2,5H3,(H,23,24)
• InChIKey: IKAXGFZRMPBFRE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine?

The IUPAC name of 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine (CID 142575147) is 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine.

What is the SMILES notation for 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine?

The canonical SMILES for 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncn3C)ccc2cn1)C(=C)SC=C(C)C.

What is the InChIKey of 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine?

The InChIKey is IKAXGFZRMPBFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-14(2)12-26-16(4)15(3)24-21-9-19-8-17(6-7-18(19)10-23-21)20-11-22-13-25(20)5/h6-13H,3-4H2,1-2,5H3,(H,23,24).

What are the key properties of 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine?

6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine has a molecular weight of 362.50 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine is sourced from PubChem (CID 142575147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).