3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C30H31N5O3 — CID 171829305

About 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829305) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171829305
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CN4CCN(C(c5ccccc5)c5ccncc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H31N5O3/c36-27-9-8-26(29(37)32-27)35-20-24-18-21(6-7-25(24)30(35)38)19-33-14-16-34(17-15-33)28(22-4-2-1-3-5-22)23-10-12-31-13-11-23/h1-7,10-13,18,26,28H,8-9,14-17,19-20H2,(H,32,36,37)
• InChIKey: QWLKNUXIDQWXOG-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829305) is 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCN(C(c5ccccc5)c5ccncc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QWLKNUXIDQWXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c36-27-9-8-26(29(37)32-27)35-20-24-18-21(6-7-25(24)30(35)38)19-33-14-16-34(17-15-33)28(22-4-2-1-3-5-22)23-10-12-31-13-11-23/h1-7,10-13,18,26,28H,8-9,14-17,19-20H2,(H,32,36,37).

What are the key properties of 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.61 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).