4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C34H42N2O7 — CID 134136200

About 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 134136200) has the molecular formula C34H42N2O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 134136200
• Molecular Formula: C34H42N2O7
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.30
• IUPAC Name: 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: COc1cc(CN(CC23CCC(C(=O)O)(CC2)CC3)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C34H42N2O7/c1-23(25-4-6-27-26(20-25)9-17-42-27)35(22-33-10-13-34(14-11-33,15-12-33)32(39)40)21-24-3-5-28(29(19-24)41-2)43-18-16-36-30(37)7-8-31(36)38/h3-6,19-20,23H,7-18,21-22H2,1-2H3,(H,39,40)
• InChIKey: OWTFBTDEMIWAAL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 134136200) is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is COc1cc(CN(CC23CCC(C(=O)O)(CC2)CC3)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.

What is the InChIKey of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is OWTFBTDEMIWAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O7/c1-23(25-4-6-27-26(20-25)9-17-42-27)35(22-33-10-13-34(14-11-33,15-12-33)32(39)40)21-24-3-5-28(29(19-24)41-2)43-18-16-36-30(37)7-8-31(36)38/h3-6,19-20,23H,7-18,21-22H2,1-2H3,(H,39,40).

What are the key properties of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 590.72 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 134136200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).