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

C31H32F3N5O5 — CID 69114450

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

[1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3-aminophenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69114450) has the molecular formula C31H32F3N5O5 and a molecular weight of 611.62 g/mol. Its IUPAC name is [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3-aminophenyl)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-aminophenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69114450
• Molecular Formula: C31H32F3N5O5
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.24
• IUPAC Name: [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3-aminophenyl)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)NCc2cccc(N)c2)ccc1OC(C)C
• InChI: InChI=1S/C31H32F3N5O5/c1-4-42-26-16-21(8-11-25(26)43-18(2)3)30(44-29(41)31(32,33)34,28(40)38-17-19-6-5-7-22(35)14-19)39-23-9-10-24-20(15-23)12-13-37-27(24)36/h5-16,18,39H,4,17,35H2,1-3H3,(H2,36,37)(H,38,40)
• InChIKey: RMYDREZPGVBQQF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 150.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-aminophenyl)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-aminophenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69114450) is [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3-aminophenyl)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-aminophenyl)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-aminophenyl)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)NCc2cccc(N)c2)ccc1OC(C)C.

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

The InChIKey is RMYDREZPGVBQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O5/c1-4-42-26-16-21(8-11-25(26)43-18(2)3)30(44-29(41)31(32,33)34,28(40)38-17-19-6-5-7-22(35)14-19)39-23-9-10-24-20(15-23)12-13-37-27(24)36/h5-16,18,39H,4,17,35H2,1-3H3,(H2,36,37)(H,38,40).

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

[1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3-aminophenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 611.62 g/mol, XLogP of 5.27, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(3-aminophenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69114450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).