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

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

3-[6-[(1S,2R)-2-[3-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469696) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[6-[(1S,2R)-2-[3-(4,4-dimethylpiperidin-1-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-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	166469696
Molecular Formula	C29H40N4O4
Molecular Weight	508.66 g/mol
Exact Mass	508.30
IUPAC Name	3-[6-[(1S,2R)-2-[3-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	CC1(C)CCN(C2CN([C@@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChI	InChI=1S/C29H40N4O4/c1-29(2)11-13-31(14-12-29)20-17-32(18-20)23-5-3-4-6-25(23)37-21-7-8-22-19(15-21)16-33(28(22)36)24-9-10-26(34)30-27(24)35/h7-8,15,20,23-25H,3-6,9-14,16-18H2,1-2H3,(H,30,34,35)/t23-,24?,25+/m1/s1
InChIKey	PFBPPWKFXAVPGE-PPCJQXESSA-N
XLogP	2.94
TPSA	82.19 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4,4-dimethylpiperidin-1-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-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469696) is 3-[6-[(1S,2R)-2-[3-(4,4-dimethylpiperidin-1-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-(4,4-dimethylpiperidin-1-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-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCN(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-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PFBPPWKFXAVPGE-PPCJQXESSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-29(2)11-13-31(14-12-29)20-17-32(18-20)23-5-3-4-6-25(23)37-21-7-8-22-19(15-21)16-33(28(22)36)24-9-10-26(34)30-27(24)35/h7-8,15,20,23-25H,3-6,9-14,16-18H2,1-2H3,(H,30,34,35)/t23-,24?,25+/m1/s1.

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

3-[6-[(1S,2R)-2-[3-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 508.66 g/mol, XLogP of 2.94, 5 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-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).