3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H32N4O5 — CID 172860045

About 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172860045) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172860045
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(C(=O)N2CCCC[C@@H]2CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1N
• InChI: InChI=1S/C30H32N4O5/c1-39-26-17-20(12-13-24(26)31)29(37)33-16-5-4-10-21(33)9-3-2-7-19-8-6-11-22-23(19)18-34(30(22)38)25-14-15-27(35)32-28(25)36/h6,8,11-13,17,21,25H,3-5,9-10,14-16,18,31H2,1H3,(H,32,35,36)/t21-,25?/m0/s1
• InChIKey: ZFNINCCOIBHDOI-BWDMCYIDSA-N
• XLogP: 2.87
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172860045) is 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(C(=O)N2CCCC[C@@H]2CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1N.

What is the InChIKey of 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZFNINCCOIBHDOI-BWDMCYIDSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-39-26-17-20(12-13-24(26)31)29(37)33-16-5-4-10-21(33)9-3-2-7-19-8-6-11-22-23(19)18-34(30(22)38)25-14-15-27(35)32-28(25)36/h6,8,11-13,17,21,25H,3-5,9-10,14-16,18,31H2,1H3,(H,32,35,36)/t21-,25?/m0/s1.

What are the key properties of 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.61 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[(2R)-1-(4-amino-3-methoxybenzoyl)piperidin-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172860045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).