2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione

C35H32N4O4 — CID 98223073

About 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione

2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 98223073) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 98223073
• Molecular Formula: C35H32N4O4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.24
• IUPAC Name: 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: O=C(CN1C[C@@H](c2ccccc2)CC1=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc4ccccc24)C3=O)CC1
• InChI: InChI=1S/C35H32N4O4/c40-31-20-27(24-8-2-1-3-9-24)21-38(31)23-32(41)37-18-16-36(17-19-37)30-15-7-14-29-33(30)35(43)39(34(29)42)22-26-12-6-11-25-10-4-5-13-28(25)26/h1-15,27H,16-23H2/t27-/m0/s1
• InChIKey: ZHHAPYYYFWRYTL-MHZLTWQESA-N
• XLogP: 4.30
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione (CID 98223073) is 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione is O=C(CN1C[C@@H](c2ccccc2)CC1=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc4ccccc24)C3=O)CC1.

What is the InChIKey of 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is ZHHAPYYYFWRYTL-MHZLTWQESA-N. The full InChI is InChI=1S/C35H32N4O4/c40-31-20-27(24-8-2-1-3-9-24)21-38(31)23-32(41)37-18-16-36(17-19-37)30-15-7-14-29-33(30)35(43)39(34(29)42)22-26-12-6-11-25-10-4-5-13-28(25)26/h1-15,27H,16-23H2/t27-/m0/s1.

What are the key properties of 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione?

2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 572.67 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(naphthalen-1-ylmethyl)-4-[4-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 98223073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).