3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate

C31H30N2O6 — CID 175638028

About 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate

3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate (PubChem CID 175638028) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate
• PubChem CID: 175638028
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate
• SMILES: COCCCOC(=O)Cc1ccccc1OCc1coc2c(OC)cc(-c3cccc4c(N)nccc34)cc12
• InChI: InChI=1S/C31H30N2O6/c1-35-13-6-14-37-29(34)17-20-7-3-4-10-27(20)38-18-22-19-39-30-26(22)15-21(16-28(30)36-2)23-8-5-9-25-24(23)11-12-33-31(25)32/h3-5,7-12,15-16,19H,6,13-14,17-18H2,1-2H3,(H2,32,33)
• InChIKey: DYCMLQORBUUDRS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 106.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate?

The IUPAC name of 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate (CID 175638028) is 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate is COCCCOC(=O)Cc1ccccc1OCc1coc2c(OC)cc(-c3cccc4c(N)nccc34)cc12.

What is the InChIKey of 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate?

The InChIKey is DYCMLQORBUUDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-35-13-6-14-37-29(34)17-20-7-3-4-10-27(20)38-18-22-19-39-30-26(22)15-21(16-28(30)36-2)23-8-5-9-25-24(23)11-12-33-31(25)32/h3-5,7-12,15-16,19H,6,13-14,17-18H2,1-2H3,(H2,32,33).

What are the key properties of 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate?

3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate has a molecular weight of 526.59 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 175638028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).