2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride

C32H30ClF2N3O5 — CID 68938297

About 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride

2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride (PubChem CID 68938297) has the molecular formula C32H30ClF2N3O5 and a molecular weight of 610.06 g/mol. Its IUPAC name is 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride.

Molecular Properties

• Compound Name: 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride
• PubChem CID: 68938297
• Molecular Formula: C32H30ClF2N3O5
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride
• SMILES: C[N+](C)(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.[Cl-]
• InChI: InChI=1S/C32H29F2N3O5.ClH/c1-37(2,3)15-16-40-29(38)22-9-6-8-21(17-22)28-24-10-5-4-7-20(24)18-27(35-28)36-30(39)31(13-14-31)23-11-12-25-26(19-23)42-32(33,34)41-25;/h4-12,17-19H,13-16H2,1-3H3;1H
• InChIKey: FNDDDSJQNRWTNG-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride?

The IUPAC name of 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride (CID 68938297) is 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride.

What is the SMILES notation for 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride?

The canonical SMILES for 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride is C[N+](C)(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.[Cl-].

What is the InChIKey of 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride?

The InChIKey is FNDDDSJQNRWTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O5.ClH/c1-37(2,3)15-16-40-29(38)22-9-6-8-21(17-22)28-24-10-5-4-7-20(24)18-27(35-28)36-30(39)31(13-14-31)23-11-12-25-26(19-23)42-32(33,34)41-25;/h4-12,17-19H,13-16H2,1-3H3;1H.

What are the key properties of 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride?

2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride has a molecular weight of 610.06 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium chloride is sourced from PubChem (CID 68938297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).