3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H28ClN5O4 — CID 166469777

About 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469777) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469777
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4N4CC(c5ncncc5Cl)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H28ClN5O4/c27-19-10-28-14-29-24(19)16-11-31(12-16)20-3-1-2-4-22(20)36-17-5-6-18-15(9-17)13-32(26(18)35)21-7-8-23(33)30-25(21)34/h5-6,9-10,14,16,20-22H,1-4,7-8,11-13H2,(H,30,33,34)/t20-,21?,22+/m1/s1
• InChIKey: SJXZOVPVODIAAF-QFMSAKRMSA-N
• XLogP: 2.68
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
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,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469777) is 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4N4CC(c5ncncc5Cl)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SJXZOVPVODIAAF-QFMSAKRMSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c27-19-10-28-14-29-24(19)16-11-31(12-16)20-3-1-2-4-22(20)36-17-5-6-18-15(9-17)13-32(26(18)35)21-7-8-23(33)30-25(21)34/h5-6,9-10,14,16,20-22H,1-4,7-8,11-13H2,(H,30,33,34)/t20-,21?,22+/m1/s1.

What are the key properties of 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.99 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2R)-2-[3-(5-chloropyrimidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).