4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide

C29H34N4O5 — CID 167269658

About 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide

4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide (PubChem CID 167269658) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide
• PubChem CID: 167269658
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide
• SMILES: O=C1CC[C@@H](N2Cc3c(OCc4ccc(C(=O)NCCCN5CCCCC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H34N4O5/c34-26-13-12-24(28(36)31-26)33-18-23-22(29(33)37)6-4-7-25(23)38-19-20-8-10-21(11-9-20)27(35)30-14-5-17-32-15-2-1-3-16-32/h4,6-11,24H,1-3,5,12-19H2,(H,30,35)(H,31,34,36)/t24-/m1/s1
• InChIKey: OAMIJKGOAYBTPB-XMMPIXPASA-N
• XLogP: 2.63
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide?

The IUPAC name of 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide (CID 167269658) is 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide.

What is the SMILES notation for 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide?

The canonical SMILES for 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide is O=C1CC[C@@H](N2Cc3c(OCc4ccc(C(=O)NCCCN5CCCCC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide?

The InChIKey is OAMIJKGOAYBTPB-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34N4O5/c34-26-13-12-24(28(36)31-26)33-18-23-22(29(33)37)6-4-7-25(23)38-19-20-8-10-21(11-9-20)27(35)30-14-5-17-32-15-2-1-3-16-32/h4,6-11,24H,1-3,5,12-19H2,(H,30,35)(H,31,34,36)/t24-/m1/s1.

What are the key properties of 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide?

4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide has a molecular weight of 518.61 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 167269658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).