2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide

C29H30N4O6 — CID 58053538

About 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide

2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide (PubChem CID 58053538) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide
• PubChem CID: 58053538
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ccc(C(=O)NCCN5CCCC5)cc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C29H30N4O6/c1-38-21-7-6-20-16-33(27(36)22(20)14-21)17-29(15-25(34)31-28(29)37)24-13-18-4-5-19(12-23(18)39-24)26(35)30-8-11-32-9-2-3-10-32/h4-7,12-14H,2-3,8-11,15-17H2,1H3,(H,30,35)(H,31,34,37)/t29-/m1/s1
• InChIKey: QKUBKVVLPIAEJB-GDLZYMKVSA-N
• XLogP: 2.21
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
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 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide?

The IUPAC name of 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide (CID 58053538) is 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide.

What is the SMILES notation for 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide?

The canonical SMILES for 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ccc(C(=O)NCCN5CCCC5)cc4o3)CC(=O)NC1=O)C2.

What is the InChIKey of 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide?

The InChIKey is QKUBKVVLPIAEJB-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-38-21-7-6-20-16-33(27(36)22(20)14-21)17-29(15-25(34)31-28(29)37)24-13-18-4-5-19(12-23(18)39-24)26(35)30-8-11-32-9-2-3-10-32/h4-7,12-14H,2-3,8-11,15-17H2,1H3,(H,30,35)(H,31,34,37)/t29-/m1/s1.

What are the key properties of 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide?

2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)-1-benzofuran-6-carboxamide is sourced from PubChem (CID 58053538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).