[2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

C31H30F3N5O6 — CID 69277108

About [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69277108) has the molecular formula C31H30F3N5O6 and a molecular weight of 625.60 g/mol. Its IUPAC name is [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69277108
• Molecular Formula: C31H30F3N5O6
• Molecular Weight: 625.60 g/mol
• Exact Mass: 625.21
• IUPAC Name: [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NC(C)c2cccc(NC(C)=O)c2)cc1OC
• InChI: InChI=1S/C31H30F3N5O6/c1-17(19-6-5-7-22(14-19)38-18(2)40)37-28(41)30(45-29(42)31(32,33)34,21-8-11-25(43-3)26(16-21)44-4)39-23-9-10-24-20(15-23)12-13-36-27(24)35/h5-17,39H,1-4H3,(H2,35,36)(H,37,41)(H,38,40)
• InChIKey: UWJBBPQIPIWYEB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 153.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69277108) is [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is COc1ccc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NC(C)c2cccc(NC(C)=O)c2)cc1OC.

What is the InChIKey of [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is UWJBBPQIPIWYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O6/c1-17(19-6-5-7-22(14-19)38-18(2)40)37-28(41)30(45-29(42)31(32,33)34,21-8-11-25(43-3)26(16-21)44-4)39-23-9-10-24-20(15-23)12-13-36-27(24)35/h5-17,39H,1-4H3,(H2,35,36)(H,37,41)(H,38,40).

What are the key properties of [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

[2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 625.60 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(3-acetamidophenyl)ethylamino]-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69277108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).