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

C28H32N4O4 — CID 166469995

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

3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469995) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469995
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: 3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cnccc1C1CN([C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C28H32N4O4/c1-17-13-29-11-10-21(17)19-14-31(15-19)23-4-2-3-5-25(23)36-20-6-7-22-18(12-20)16-32(28(22)35)24-8-9-26(33)30-27(24)34/h6-7,10-13,19,23-25H,2-5,8-9,14-16H2,1H3,(H,30,33,34)/t23-,24?,25-/m0/s1
• InChIKey: VINLZMCFGIIXDA-PFIFLBKHSA-N
• XLogP: 2.94
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.94
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-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469995) is 3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cnccc1C1CN([C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

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

The InChIKey is VINLZMCFGIIXDA-PFIFLBKHSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-17-13-29-11-10-21(17)19-14-31(15-19)23-4-2-3-5-25(23)36-20-6-7-22-18(12-20)16-32(28(22)35)24-8-9-26(33)30-27(24)34/h6-7,10-13,19,23-25H,2-5,8-9,14-16H2,1H3,(H,30,33,34)/t23-,24?,25-/m0/s1.

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

3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 488.59 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).