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

C30H41N3O5 — CID 166470079

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

3-[6-[(1S,2R)-2-[3-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166470079) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is 3-[6-[(1S,2R)-2-[3-(4-ethoxycyclohexyl)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-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166470079
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: 3-[6-[(1S,2R)-2-[3-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCOC1CCC(C2CN([C@@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1
• InChI: InChI=1S/C30H41N3O5/c1-2-37-22-9-7-19(8-10-22)21-16-32(17-21)25-5-3-4-6-27(25)38-23-11-12-24-20(15-23)18-33(30(24)36)26-13-14-28(34)31-29(26)35/h11-12,15,19,21-22,25-27H,2-10,13-14,16-18H2,1H3,(H,31,34,35)/t19?,22?,25-,26?,27+/m1/s1
• InChIKey: ZZEYWSILRYYFDR-LIFVXFKLSA-N
• XLogP: 3.66
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	3.66
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,2R)-2-[3-(4-ethoxycyclohexyl)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-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166470079) is 3-[6-[(1S,2R)-2-[3-(4-ethoxycyclohexyl)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-(4-ethoxycyclohexyl)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-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCOC1CCC(C2CN([C@@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1.

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

The InChIKey is ZZEYWSILRYYFDR-LIFVXFKLSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-2-37-22-9-7-19(8-10-22)21-16-32(17-21)25-5-3-4-6-27(25)38-23-11-12-24-20(15-23)18-33(30(24)36)26-13-14-28(34)31-29(26)35/h11-12,15,19,21-22,25-27H,2-10,13-14,16-18H2,1H3,(H,31,34,35)/t19?,22?,25-,26?,27+/m1/s1.

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

3-[6-[(1S,2R)-2-[3-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 523.67 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2R)-2-[3-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166470079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).