[6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid

C44H37BrFN5O5 — CID 68815089

About [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid

[6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid (PubChem CID 68815089) has the molecular formula C44H37BrFN5O5 and a molecular weight of 814.71 g/mol. Its IUPAC name is [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid.

Molecular Properties

• Compound Name: [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid
• PubChem CID: 68815089
• Molecular Formula: C44H37BrFN5O5
• Molecular Weight: 814.71 g/mol
• Exact Mass: 813.20
• IUPAC Name: [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid
• SMILES: CCOc1cc(CC)cc(C(Nc2ccc3c(N(C(=O)O)C(=O)O)nccc3c2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
• InChI: InChI=1S/C44H37BrFN5O5/c1-3-28-24-35(38(46)36(25-28)56-4-2)39(48-33-20-21-34-29(26-33)22-23-47-40(34)51(42(52)53)43(54)55)41-49-37(45)27-50(41)44(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-27,39,48H,3-4H2,1-2H3,(H,52,53)(H,54,55)
• InChIKey: MVVFPXVERKJIPB-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.71
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid?

The IUPAC name of [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid (CID 68815089) is [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid.

What is the SMILES notation for [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid?

The canonical SMILES for [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid is CCOc1cc(CC)cc(C(Nc2ccc3c(N(C(=O)O)C(=O)O)nccc3c2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F.

What is the InChIKey of [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid?

The InChIKey is MVVFPXVERKJIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BrFN5O5/c1-3-28-24-35(38(46)36(25-28)56-4-2)39(48-33-20-21-34-29(26-33)22-23-47-40(34)51(42(52)53)43(54)55)41-49-37(45)27-50(41)44(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-27,39,48H,3-4H2,1-2H3,(H,52,53)(H,54,55).

What are the key properties of [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid?

[6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid has a molecular weight of 814.71 g/mol, XLogP of 10.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid is sourced from PubChem (CID 68815089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).