3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione

C35H48N2O5 — CID 118582977

About 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione

3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione (PubChem CID 118582977) has the molecular formula C35H48N2O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione
• PubChem CID: 118582977
• Molecular Formula: C35H48N2O5
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.36
• IUPAC Name: 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione
• SMILES: CC(=O)CCC(C(C)=O)N1Cc2c(OCc3ccc(CN4C(C)(C)C(C)(C)OC(C)(C)C4(C)C)cc3)cccc2C1=O
• InChI: InChI=1S/C35H48N2O5/c1-23(38)14-19-29(24(2)39)36-21-28-27(31(36)40)12-11-13-30(28)41-22-26-17-15-25(16-18-26)20-37-32(3,4)34(7,8)42-35(9,10)33(37,5)6/h11-13,15-18,29H,14,19-22H2,1-10H3
• InChIKey: KYSAQJXPZAQJEH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione?

The IUPAC name of 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione (CID 118582977) is 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione?

The canonical SMILES for 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione is CC(=O)CCC(C(C)=O)N1Cc2c(OCc3ccc(CN4C(C)(C)C(C)(C)OC(C)(C)C4(C)C)cc3)cccc2C1=O.

What is the InChIKey of 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione?

The InChIKey is KYSAQJXPZAQJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O5/c1-23(38)14-19-29(24(2)39)36-21-28-27(31(36)40)12-11-13-30(28)41-22-26-17-15-25(16-18-26)20-37-32(3,4)34(7,8)42-35(9,10)33(37,5)6/h11-13,15-18,29H,14,19-22H2,1-10H3.

What are the key properties of 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione?

3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione has a molecular weight of 576.78 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione is sourced from PubChem (CID 118582977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).