3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C31H45N5O3 — CID 171510727

About 3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171510727) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171510727
• Molecular Formula: C31H45N5O3
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.35
• IUPAC Name: 3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCC(CC5CCN(CCC6CCNCC6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H45N5O3/c37-29-4-3-28(30(38)33-29)36-21-25-20-26(1-2-27(25)31(36)39)35-17-10-24(11-18-35)19-23-8-15-34(16-9-23)14-7-22-5-12-32-13-6-22/h1-2,20,22-24,28,32H,3-19,21H2,(H,33,37,38)
• InChIKey: ZDRSYUROOAWARJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
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-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171510727) is 3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCC(CC5CCN(CCC6CCNCC6)CC5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is ZDRSYUROOAWARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O3/c37-29-4-3-28(30(38)33-29)36-21-25-20-26(1-2-27(25)31(36)39)35-17-10-24(11-18-35)19-23-8-15-34(16-9-23)14-7-22-5-12-32-13-6-22/h1-2,20,22-24,28,32H,3-19,21H2,(H,33,37,38).

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

3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 535.73 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[4-[[1-(2-piperidin-4-ylethyl)piperidin-4-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171510727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).