3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H39N5O4 — CID 156792048

About 3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156792048) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156792048
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: 3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OCCCCCCNCc4cnn(C5CCCCC5)c4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H39N5O4/c35-27-13-12-26(28(36)32-27)33-20-22-16-24(10-11-25(22)29(33)37)38-15-7-2-1-6-14-30-17-21-18-31-34(19-21)23-8-4-3-5-9-23/h10-11,16,18-19,23,26,30H,1-9,12-15,17,20H2,(H,32,35,36)
• InChIKey: BKKUXJSKCSJUOC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.88
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-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156792048) is 3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCCCCCNCc4cnn(C5CCCCC5)c4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BKKUXJSKCSJUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c35-27-13-12-26(28(36)32-27)33-20-22-16-24(10-11-25(22)29(33)37)38-15-7-2-1-6-14-30-17-21-18-31-34(19-21)23-8-4-3-5-9-23/h10-11,16,18-19,23,26,30H,1-9,12-15,17,20H2,(H,32,35,36).

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

3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 521.66 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156792048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).