2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

C35H38F3N3O8S — CID 90097960

About 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 90097960) has the molecular formula C35H38F3N3O8S and a molecular weight of 717.76 g/mol. Its IUPAC name is 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 90097960
• Molecular Formula: C35H38F3N3O8S
• Molecular Weight: 717.76 g/mol
• Exact Mass: 717.23
• IUPAC Name: 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc(C(Oc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CCC2)ccc1OC(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H37N3O6S.C2HF3O2/c1-4-40-29-19-23(12-15-28(29)41-21(2)3)31(42-25-13-14-27-22(18-25)16-17-35-32(27)34)33(37)36-20-24-8-5-6-11-30(24)43(38,39)26-9-7-10-26;3-2(4,5)1(6)7/h5-6,8,11-19,21,26,31H,4,7,9-10,20H2,1-3H3,(H2,34,35)(H,36,37);(H,6,7)
• InChIKey: AICIXFWNQOTPTP-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 167.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.76
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 90097960) is 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is CCOc1cc(C(Oc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CCC2)ccc1OC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is AICIXFWNQOTPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O6S.C2HF3O2/c1-4-40-29-19-23(12-15-28(29)41-21(2)3)31(42-25-13-14-27-22(18-25)16-17-35-32(27)34)33(37)36-20-24-8-5-6-11-30(24)43(38,39)26-9-7-10-26;3-2(4,5)1(6)7/h5-6,8,11-19,21,26,31H,4,7,9-10,20H2,1-3H3,(H2,34,35)(H,36,37);(H,6,7).

What are the key properties of 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 717.76 g/mol, XLogP of 6.40, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-aminoisoquinolin-6-yl)oxy-N-[(2-cyclobutylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90097960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).