[1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate

C33H34F3N3O5 — CID 69273679

About [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate

[1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate (PubChem CID 69273679) has the molecular formula C33H34F3N3O5 and a molecular weight of 609.65 g/mol. Its IUPAC name is [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69273679
• Molecular Formula: C33H34F3N3O5
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.25
• IUPAC Name: [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cc(C(Nc2ccc3cnccc3c2)(OC(=O)C(F)(F)F)C(=O)NC(C)(C)c2ccccc2)ccc1OC(C)C
• InChI: InChI=1S/C33H34F3N3O5/c1-6-42-28-19-25(13-15-27(28)43-21(2)3)32(44-30(41)33(34,35)36,29(40)39-31(4,5)24-10-8-7-9-11-24)38-26-14-12-23-20-37-17-16-22(23)18-26/h7-21,38H,6H2,1-5H3,(H,39,40)
• InChIKey: XNWBJFBNXAHDNG-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate (CID 69273679) is [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate is CCOc1cc(C(Nc2ccc3cnccc3c2)(OC(=O)C(F)(F)F)C(=O)NC(C)(C)c2ccccc2)ccc1OC(C)C.

What is the InChIKey of [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate?

The InChIKey is XNWBJFBNXAHDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O5/c1-6-42-28-19-25(13-15-27(28)43-21(2)3)32(44-30(41)33(34,35)36,29(40)39-31(4,5)24-10-8-7-9-11-24)38-26-14-12-23-20-37-17-16-22(23)18-26/h7-21,38H,6H2,1-5H3,(H,39,40).

What are the key properties of [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate?

[1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 609.65 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69273679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).