1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

About 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 166148837) has the molecular formula C31H40ClN5O6 and a molecular weight of 614.14 g/mol. Its IUPAC name is 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name	1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID	166148837
Molecular Formula	C31H40ClN5O6
Molecular Weight	614.14 g/mol
Exact Mass	613.27
IUPAC Name	1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILES	CC(C)(CCN)OCCC(C)(C)Oc1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChI	InChI=1S/C31H40ClN5O6/c1-30(2,9-11-33)42-12-10-31(3,4)43-23-15-21(32)14-22(16-23)35-29(41)34-17-19-5-6-24-20(13-19)18-37(28(24)40)25-7-8-26(38)36-27(25)39/h5-6,13-16,25H,7-12,17-18,33H2,1-4H3,(H2,34,35,41)(H,36,38,39)
InChIKey	HIFXXJFMUJLLAB-UHFFFAOYSA-N
XLogP	4.11
TPSA	152.09 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
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 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The IUPAC name of 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 166148837) is 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is CC(C)(CCN)OCCC(C)(C)Oc1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The InChIKey is HIFXXJFMUJLLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O6/c1-30(2,9-11-33)42-12-10-31(3,4)43-23-15-21(32)14-22(16-23)35-29(41)34-17-19-5-6-24-20(13-19)18-37(28(24)40)25-7-8-26(38)36-27(25)39/h5-6,13-16,25H,7-12,17-18,33H2,1-4H3,(H2,34,35,41)(H,36,38,39).

What are the key properties of 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 614.14 g/mol, XLogP of 4.11, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 166148837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).