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

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

3-[6-[(1S,2R)-2-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469760) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is 3-[6-[(1S,2R)-2-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-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-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	166469760
Molecular Formula	C32H42N4O6
Molecular Weight	578.71 g/mol
Exact Mass	578.31
IUPAC Name	3-[6-[(1S,2R)-2-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	CC1(C(=O)N2CCC(C3CN([C@@H]4CCCC[C@@H]4Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)COC1
InChI	InChI=1S/C32H42N4O6/c1-32(18-41-19-32)31(40)34-12-10-20(11-13-34)22-15-35(16-22)25-4-2-3-5-27(25)42-23-6-7-24-21(14-23)17-36(30(24)39)26-8-9-28(37)33-29(26)38/h6-7,14,20,22,25-27H,2-5,8-13,15-19H2,1H3,(H,33,37,38)/t25-,26?,27+/m1/s1
InChIKey	ZOPSOHWTZVTJHR-HXMJJLHYSA-N
XLogP	2.34
TPSA	108.49 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	2.34
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-[(1S,2R)-2-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-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-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469760) is 3-[6-[(1S,2R)-2-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-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-[1-(3-methyloxetane-3-carbonyl)piperidin-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-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C(=O)N2CCC(C3CN([C@@H]4CCCC[C@@H]4Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)COC1.

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

The InChIKey is ZOPSOHWTZVTJHR-HXMJJLHYSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-32(18-41-19-32)31(40)34-12-10-20(11-13-34)22-15-35(16-22)25-4-2-3-5-27(25)42-23-6-7-24-21(14-23)17-36(30(24)39)26-8-9-28(37)33-29(26)38/h6-7,14,20,22,25-27H,2-5,8-13,15-19H2,1H3,(H,33,37,38)/t25-,26?,27+/m1/s1.

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

3-[6-[(1S,2R)-2-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 578.71 g/mol, XLogP of 2.34, 6 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-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).