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

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

3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167303181) has the molecular formula C31H42N4O6S and a molecular weight of 598.77 g/mol. Its IUPAC name is 3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	167303181
Molecular Formula	C31H42N4O6S
Molecular Weight	598.77 g/mol
Exact Mass	598.28
IUPAC Name	3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-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(C5CCN(S(=O)(=O)C6CCC6)CC5)C4)ccc3C2=O)C(=O)N1
InChI	InChI=1S/C31H42N4O6S/c36-29-11-10-27(30(37)32-29)35-19-21-16-23(8-9-25(21)31(35)38)41-28-7-2-1-6-26(28)33-17-22(18-33)20-12-14-34(15-13-20)42(39,40)24-4-3-5-24/h8-9,16,20,22,24,26-28H,1-7,10-15,17-19H2,(H,32,36,37)/t26-,27?,28+/m0/s1
InChIKey	ACVSTJZKUKQEAB-RSTHSURTSA-N
XLogP	2.66
TPSA	116.33 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167303181) is 3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-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-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-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(C5CCN(S(=O)(=O)C6CCC6)CC5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is ACVSTJZKUKQEAB-RSTHSURTSA-N. The full InChI is InChI=1S/C31H42N4O6S/c36-29-11-10-27(30(37)32-29)35-19-21-16-23(8-9-25(21)31(35)38)41-28-7-2-1-6-26(28)33-17-22(18-33)20-12-14-34(15-13-20)42(39,40)24-4-3-5-24/h8-9,16,20,22,24,26-28H,1-7,10-15,17-19H2,(H,32,36,37)/t26-,27?,28+/m0/s1.

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

3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 598.77 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167303181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).