3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H39N5O4 — CID 156791926

About 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156791926) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156791926
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCN(CC)c1ccc(CNCCCCCCOc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1
• InChI: InChI=1S/C29H39N5O4/c1-3-33(4-2)26-13-9-21(19-31-26)18-30-15-7-5-6-8-16-38-23-10-11-24-22(17-23)20-34(29(24)37)25-12-14-27(35)32-28(25)36/h9-11,13,17,19,25,30H,3-8,12,14-16,18,20H2,1-2H3,(H,32,35,36)
• InChIKey: YPGJFSIHYNMALI-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156791926) is 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN(CC)c1ccc(CNCCCCCCOc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1.

What is the InChIKey of 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YPGJFSIHYNMALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-3-33(4-2)26-13-9-21(19-31-26)18-30-15-7-5-6-8-16-38-23-10-11-24-22(17-23)20-34(29(24)37)25-12-14-27(35)32-28(25)36/h9-11,13,17,19,25,30H,3-8,12,14-16,18,20H2,1-2H3,(H,32,35,36).

What are the key properties of 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 521.66 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156791926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).