3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine

C30H28N6O — CID 68823085

About 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine

3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (PubChem CID 68823085) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine.

Molecular Properties

• Compound Name: 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
• PubChem CID: 68823085
• Molecular Formula: C30H28N6O
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.23
• IUPAC Name: 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
• SMILES: CCc1oc2ccc(C(c3cc4cc(N)ccc4c(N)n3)c3nc(-c4ccccc4)nn3C)cc2c1C
• InChI: InChI=1S/C30H28N6O/c1-4-25-17(2)23-15-19(10-13-26(23)37-25)27(24-16-20-14-21(31)11-12-22(20)28(32)33-24)30-34-29(35-36(30)3)18-8-6-5-7-9-18/h5-16,27H,4,31H2,1-3H3,(H2,32,33)
• InChIKey: DMTBPKMXDVLLHS-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 108.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?

The IUPAC name of 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (CID 68823085) is 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine.

What is the SMILES notation for 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?

The canonical SMILES for 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is CCc1oc2ccc(C(c3cc4cc(N)ccc4c(N)n3)c3nc(-c4ccccc4)nn3C)cc2c1C.

What is the InChIKey of 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?

The InChIKey is DMTBPKMXDVLLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-4-25-17(2)23-15-19(10-13-26(23)37-25)27(24-16-20-14-21(31)11-12-22(20)28(32)33-24)30-34-29(35-36(30)3)18-8-6-5-7-9-18/h5-16,27H,4,31H2,1-3H3,(H2,32,33).

What are the key properties of 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?

3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine has a molecular weight of 488.60 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-ethyl-3-methyl-1-benzofuran-5-yl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 68823085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).