3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 167732199

About 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167732199) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167732199
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CN4CCNCC4C4CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H26N4O3/c26-19-6-5-17(20(27)23-19)25-12-15-2-1-13(9-16(15)21(25)28)11-24-8-7-22-10-18(24)14-3-4-14/h1-2,9,14,17-18,22H,3-8,10-12H2,(H,23,26,27)
• InChIKey: CZRVEWXWKKPROH-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
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 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167732199) is 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CCNCC4C4CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CZRVEWXWKKPROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-19-6-5-17(20(27)23-19)25-12-15-2-1-13(9-16(15)21(25)28)11-24-8-7-22-10-18(24)14-3-4-14/h1-2,9,14,17-18,22H,3-8,10-12H2,(H,23,26,27).

What are the key properties of 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2-cyclopropylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167732199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).