3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C26H28F3N3O8S — CID 87952426

About 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87952426) has the molecular formula C26H28F3N3O8S and a molecular weight of 599.58 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87952426
• Molecular Formula: C26H28F3N3O8S
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.15
• IUPAC Name: 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(Cc1cncc2ccccc12)Oc1cc(N(C)C)ccc1S(=O)(=O)NC(C=O)CC(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N3O6S.C2HF3O2/c1-16(10-18-14-25-13-17-6-4-5-7-21(17)18)33-22-12-20(27(2)3)8-9-23(22)34(31,32)26-19(15-28)11-24(29)30;3-2(4,5)1(6)7/h4-9,12-16,19,26H,10-11H2,1-3H3,(H,29,30);(H,6,7)
• InChIKey: DNIQLLQQZPQIOO-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 163.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 87952426) is 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC(Cc1cncc2ccccc12)Oc1cc(N(C)C)ccc1S(=O)(=O)NC(C=O)CC(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DNIQLLQQZPQIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S.C2HF3O2/c1-16(10-18-14-25-13-17-6-4-5-7-21(17)18)33-22-12-20(27(2)3)8-9-23(22)34(31,32)26-19(15-28)11-24(29)30;3-2(4,5)1(6)7/h4-9,12-16,19,26H,10-11H2,1-3H3,(H,29,30);(H,6,7).

What are the key properties of 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 599.58 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87952426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).