methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate

C31H47N7O5 — CID 59830216

About methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate

methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate (PubChem CID 59830216) has the molecular formula C31H47N7O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate
• PubChem CID: 59830216
• Molecular Formula: C31H47N7O5
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.36
• IUPAC Name: methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2nc(OC)n(CC3CCN(CCCN(C)CCOc4cccc(CC(=O)OC)c4)CC3)c2n1
• InChI: InChI=1S/C31H47N7O5/c1-5-6-18-43-30-34-28(32)27-29(35-30)38(31(33-27)41-4)22-23-11-15-37(16-12-23)14-8-13-36(2)17-19-42-25-10-7-9-24(20-25)21-26(39)40-3/h7,9-10,20,23H,5-6,8,11-19,21-22H2,1-4H3,(H2,32,34,35)
• InChIKey: ORGVHWGBSXKIIG-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 130.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate?

The IUPAC name of methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate (CID 59830216) is methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate is CCCCOc1nc(N)c2nc(OC)n(CC3CCN(CCCN(C)CCOc4cccc(CC(=O)OC)c4)CC3)c2n1.

What is the InChIKey of methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate?

The InChIKey is ORGVHWGBSXKIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7O5/c1-5-6-18-43-30-34-28(32)27-29(35-30)38(31(33-27)41-4)22-23-11-15-37(16-12-23)14-8-13-36(2)17-19-42-25-10-7-9-24(20-25)21-26(39)40-3/h7,9-10,20,23H,5-6,8,11-19,21-22H2,1-4H3,(H2,32,34,35).

What are the key properties of methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate?

methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate has a molecular weight of 597.76 g/mol, XLogP of 3.42, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate is sourced from PubChem (CID 59830216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).