3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H38N4O5 — CID 156512031

About 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156512031) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156512031
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4C(=O)C4CCCN(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H38N4O5/c37-29-14-13-28(30(38)33-29)36-20-24-17-26(11-12-27(24)32(36)40)41-21-25-10-4-5-16-35(25)31(39)23-9-6-15-34(19-23)18-22-7-2-1-3-8-22/h1-3,7-8,11-12,17,23,25,28H,4-6,9-10,13-16,18-21H2,(H,33,37,38)/t23?,25-,28?/m1/s1
• InChIKey: LIEDCMUVGFCJFB-XSGAYFKKSA-N
• XLogP: 3.12
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.12
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-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156512031) is 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4C(=O)C4CCCN(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LIEDCMUVGFCJFB-XSGAYFKKSA-N. The full InChI is InChI=1S/C32H38N4O5/c37-29-14-13-28(30(38)33-29)36-20-24-17-26(11-12-27(24)32(36)40)41-21-25-10-4-5-16-35(25)31(39)23-9-6-15-34(19-23)18-22-7-2-1-3-8-22/h1-3,7-8,11-12,17,23,25,28H,4-6,9-10,13-16,18-21H2,(H,33,37,38)/t23?,25-,28?/m1/s1.

What are the key properties of 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 558.68 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-1-(1-benzylpiperidine-3-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156512031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).