1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate

C38H69N3O7 — CID 140895320

About 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate

1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate (PubChem CID 140895320) has the molecular formula C38H69N3O7 and a molecular weight of 679.98 g/mol. Its IUPAC name is 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate.

Molecular Properties

• Compound Name: 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate
• PubChem CID: 140895320
• Molecular Formula: C38H69N3O7
• Molecular Weight: 679.98 g/mol
• Exact Mass: 679.51
• IUPAC Name: 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate
• SMILES: COC(CCC(=O)OCC1CC(C)(C)NC1(C)C)(CCC(=O)OCC1CC(C)(C)N(C)C1(C)C)CC(=O)OCC1CC(C)(C)NC1(C)C
• InChI: InChI=1S/C38H69N3O7/c1-32(2)19-26(35(7,8)39-32)23-46-29(42)15-17-38(45-14,22-31(44)48-24-27-20-33(3,4)40-36(27,9)10)18-16-30(43)47-25-28-21-34(5,6)41(13)37(28,11)12/h26-28,39-40H,15-25H2,1-14H3
• InChIKey: JHVZWAZXIUDGNB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.98
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate?

The IUPAC name of 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate (CID 140895320) is 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate.

What is the SMILES notation for 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate?

The canonical SMILES for 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate is COC(CCC(=O)OCC1CC(C)(C)NC1(C)C)(CCC(=O)OCC1CC(C)(C)N(C)C1(C)C)CC(=O)OCC1CC(C)(C)NC1(C)C.

What is the InChIKey of 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate?

The InChIKey is JHVZWAZXIUDGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69N3O7/c1-32(2)19-26(35(7,8)39-32)23-46-29(42)15-17-38(45-14,22-31(44)48-24-27-20-33(3,4)40-36(27,9)10)18-16-30(43)47-25-28-21-34(5,6)41(13)37(28,11)12/h26-28,39-40H,15-25H2,1-14H3.

What are the key properties of 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate?

1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate has a molecular weight of 679.98 g/mol, XLogP of 5.79, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate is sourced from PubChem (CID 140895320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).