[1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

C32H33F3N6O5 — CID 69273324

About [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69273324) has the molecular formula C32H33F3N6O5 and a molecular weight of 638.65 g/mol. Its IUPAC name is [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69273324
• Molecular Formula: C32H33F3N6O5
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.25
• IUPAC Name: [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cccc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2cccc(NC(=O)N(C)CC)c2)c1
• InChI: InChI=1S/C32H33F3N6O5/c1-4-41(3)30(44)39-23-10-6-8-20(16-23)19-38-28(42)31(46-29(43)32(33,34)35,22-9-7-11-25(18-22)45-5-2)40-24-12-13-26-21(17-24)14-15-37-27(26)36/h6-18,40H,4-5,19H2,1-3H3,(H2,36,37)(H,38,42)(H,39,44)
• InChIKey: ONQBHTSRHXCRCV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 147.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
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-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69273324) is [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is CCOc1cccc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2cccc(NC(=O)N(C)CC)c2)c1.

What is the InChIKey of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is ONQBHTSRHXCRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O5/c1-4-41(3)30(44)39-23-10-6-8-20(16-23)19-38-28(42)31(46-29(43)32(33,34)35,22-9-7-11-25(18-22)45-5-2)40-24-12-13-26-21(17-24)14-15-37-27(26)36/h6-18,40H,4-5,19H2,1-3H3,(H2,36,37)(H,38,42)(H,39,44).

What are the key properties of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 638.65 g/mol, XLogP of 5.39, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxyphenyl)-2-[[3-[[ethyl(methyl)carbamoyl]amino]phenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69273324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).