[1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

C31H33F3N6O9S2 — CID 69273750

About [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69273750) has the molecular formula C31H33F3N6O9S2 and a molecular weight of 754.77 g/mol. Its IUPAC name is [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69273750
• Molecular Formula: C31H33F3N6O9S2
• Molecular Weight: 754.77 g/mol
• Exact Mass: 754.17
• IUPAC Name: [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2cc(S(N)(=O)=O)cc(S(N)(=O)=O)c2)ccc1OC(C)C
• InChI: InChI=1S/C31H33F3N6O9S2/c1-4-47-26-14-20(5-8-25(26)48-17(2)3)30(49-29(42)31(32,33)34,40-21-6-7-24-19(13-21)9-10-38-27(24)35)28(41)39-16-18-11-22(50(36,43)44)15-23(12-18)51(37,45)46/h5-15,17,40H,4,16H2,1-3H3,(H2,35,38)(H,39,41)(H2,36,43,44)(H2,37,45,46)
• InChIKey: HVIARHYKDHNQNX-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 245.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.77
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69273750) is [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2cc(S(N)(=O)=O)cc(S(N)(=O)=O)c2)ccc1OC(C)C.

What is the InChIKey of [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is HVIARHYKDHNQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O9S2/c1-4-47-26-14-20(5-8-25(26)48-17(2)3)30(49-29(42)31(32,33)34,40-21-6-7-24-19(13-21)9-10-38-27(24)35)28(41)39-16-18-11-22(50(36,43)44)15-23(12-18)51(37,45)46/h5-15,17,40H,4,16H2,1-3H3,(H2,35,38)(H,39,41)(H2,36,43,44)(H2,37,45,46).

What are the key properties of [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 754.77 g/mol, XLogP of 2.98, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3,5-disulfamoylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69273750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).