2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid

C28H34FN3O6 — CID 87445321

About 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid

2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid (PubChem CID 87445321) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
• PubChem CID: 87445321
• Molecular Formula: C28H34FN3O6
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
• SMILES: CCOc1ccc(F)c(C(Nc2ccc3c(N(OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)O)c1
• InChI: InChI=1S/C28H34FN3O6/c1-8-36-19-10-12-22(29)21(16-19)23(25(33)34)31-18-9-11-20-17(15-18)13-14-30-24(20)32(38-28(5,6)7)26(35)37-27(2,3)4/h9-16,23,31H,8H2,1-7H3,(H,33,34)
• InChIKey: RMKQNOJCBBWODO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid?

The IUPAC name of 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid (CID 87445321) is 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid.

What is the SMILES notation for 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid?

The canonical SMILES for 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid is CCOc1ccc(F)c(C(Nc2ccc3c(N(OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)O)c1.

What is the InChIKey of 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid?

The InChIKey is RMKQNOJCBBWODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-8-36-19-10-12-22(29)21(16-19)23(25(33)34)31-18-9-11-20-17(15-18)13-14-30-24(20)32(38-28(5,6)7)26(35)37-27(2,3)4/h9-16,23,31H,8H2,1-7H3,(H,33,34).

What are the key properties of 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid?

2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid has a molecular weight of 527.59 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-ethoxy-2-fluorophenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid is sourced from PubChem (CID 87445321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).