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

C27H29ClN4O4 — CID 167303216

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

3-[6-[(1S,2S)-2-[3-(4-chloro-2-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167303216) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[3-(4-chloro-2-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-(4-chloro-2-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167303216
• Molecular Formula: C27H29ClN4O4
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.19
• IUPAC Name: 3-[6-[(1S,2S)-2-[3-(4-chloro-2-pyridinyl)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(c5cc(Cl)ccn5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H29ClN4O4/c28-18-9-10-29-21(12-18)17-13-31(14-17)22-3-1-2-4-24(22)36-19-5-6-20-16(11-19)15-32(27(20)35)23-7-8-25(33)30-26(23)34/h5-6,9-12,17,22-24H,1-4,7-8,13-15H2,(H,30,33,34)/t22-,23?,24-/m0/s1
• InChIKey: IPLWEPFQPUQDDX-OTKIHZFJSA-N
• XLogP: 3.29
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.29
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-(4-chloro-2-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-(4-chloro-2-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167303216) is 3-[6-[(1S,2S)-2-[3-(4-chloro-2-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-(4-chloro-2-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-(4-chloro-2-pyridinyl)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(c5cc(Cl)ccn5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is IPLWEPFQPUQDDX-OTKIHZFJSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c28-18-9-10-29-21(12-18)17-13-31(14-17)22-3-1-2-4-24(22)36-19-5-6-20-16(11-19)15-32(27(20)35)23-7-8-25(33)30-26(23)34/h5-6,9-12,17,22-24H,1-4,7-8,13-15H2,(H,30,33,34)/t22-,23?,24-/m0/s1.

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

3-[6-[(1S,2S)-2-[3-(4-chloro-2-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.01 g/mol, XLogP of 3.29, 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-(4-chloro-2-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167303216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).