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

C36H39F3N4O5 — CID 69473379

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

[1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-[(2-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 69473379) has the molecular formula C36H39F3N4O5 and a molecular weight of 664.73 g/mol. Its IUPAC name is [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-[(2-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-[(2-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69473379
• Molecular Formula: C36H39F3N4O5
• Molecular Weight: 664.73 g/mol
• Exact Mass: 664.29
• IUPAC Name: [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-[(2-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cc(C(Nc2ccc3cnccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2ccccc2N2CCCCC2)ccc1OC(C)C
• InChI: InChI=1S/C36H39F3N4O5/c1-4-46-32-21-28(13-15-31(32)47-24(2)3)35(48-34(45)36(37,38)39,42-29-14-12-26-22-40-17-16-25(26)20-29)33(44)41-23-27-10-6-7-11-30(27)43-18-8-5-9-19-43/h6-7,10-17,20-22,24,42H,4-5,8-9,18-19,23H2,1-3H3,(H,41,44)
• InChIKey: OFQPZQXPDFYIHZ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.73
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-[(2-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate (CID 69473379) is [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-[(2-piperidin-1-ylphenyl)methylamino]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-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-[(2-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate is CCOc1cc(C(Nc2ccc3cnccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2ccccc2N2CCCCC2)ccc1OC(C)C.

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

The InChIKey is OFQPZQXPDFYIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N4O5/c1-4-46-32-21-28(13-15-31(32)47-24(2)3)35(48-34(45)36(37,38)39,42-29-14-12-26-22-40-17-16-25(26)20-29)33(44)41-23-27-10-6-7-11-30(27)43-18-8-5-9-19-43/h6-7,10-17,20-22,24,42H,4-5,8-9,18-19,23H2,1-3H3,(H,41,44).

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

[1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-[(2-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 664.73 g/mol, XLogP of 7.10, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-piperidin-1-ylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69473379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).