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

C29H30FN7 — CID 68813019

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

3-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine (PubChem CID 68813019) has the molecular formula C29H30FN7 and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine.

Molecular Properties

• Compound Name: 3-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine
• PubChem CID: 68813019
• Molecular Formula: C29H30FN7
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.25
• IUPAC Name: 3-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine
• SMILES: CCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccc(N(C)C)cc3)nn2C)c1
• InChI: InChI=1S/C29H30FN7/c1-5-17-6-13-24(30)23(14-17)26(25-16-19-15-20(31)9-12-22(19)27(32)33-25)29-34-28(35-37(29)4)18-7-10-21(11-8-18)36(2)3/h6-16,26H,5,31H2,1-4H3,(H2,32,33)
• InChIKey: PAEMTEKBIOHGEO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 98.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	5.14
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-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine?

The IUPAC name of 3-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine (CID 68813019) is 3-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine.

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

The canonical SMILES for 3-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine is CCc1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccc(N(C)C)cc3)nn2C)c1.

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

The InChIKey is PAEMTEKBIOHGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7/c1-5-17-6-13-24(30)23(14-17)26(25-16-19-15-20(31)9-12-22(19)27(32)33-25)29-34-28(35-37(29)4)18-7-10-21(11-8-18)36(2)3/h6-16,26H,5,31H2,1-4H3,(H2,32,33).

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

3-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine has a molecular weight of 495.61 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazol-3-yl]-(5-ethyl-2-fluorophenyl)methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 68813019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).