3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H31N5O4 — CID 146300145

About 3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146300145) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146300145
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: 3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCn1cc(CN[C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1
• InChI: InChI=1S/C25H31N5O4/c1-2-29-14-16(13-27-29)12-26-20-5-3-4-6-22(20)34-18-7-8-19-17(11-18)15-30(25(19)33)21-9-10-23(31)28-24(21)32/h7-8,11,13-14,20-22,26H,2-6,9-10,12,15H2,1H3,(H,28,31,32)/t20-,21?,22-/m0/s1
• InChIKey: SHQWYIHMEXRDFN-NHNZYLEHSA-N
• XLogP: 2.14
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146300145) is 3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCn1cc(CN[C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1.

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

The InChIKey is SHQWYIHMEXRDFN-NHNZYLEHSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-2-29-14-16(13-27-29)12-26-20-5-3-4-6-22(20)34-18-7-8-19-17(11-18)15-30(25(19)33)21-9-10-23(31)28-24(21)32/h7-8,11,13-14,20-22,26H,2-6,9-10,12,15H2,1H3,(H,28,31,32)/t20-,21?,22-/m0/s1.

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

3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 465.55 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146300145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).