1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C30H35ClN4O6 — CID 166148535

About 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 166148535) has the molecular formula C30H35ClN4O6 and a molecular weight of 583.09 g/mol. Its IUPAC name is 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
• PubChem CID: 166148535
• Molecular Formula: C30H35ClN4O6
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.22
• IUPAC Name: 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
• SMILES: CC(C)(C=O)OCCC(C)(C)c1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C30H35ClN4O6/c1-29(2,9-10-41-30(3,4)17-36)20-12-21(31)14-22(13-20)33-28(40)32-15-18-5-6-23-19(11-18)16-35(27(23)39)24-7-8-25(37)34-26(24)38/h5-6,11-14,17,24H,7-10,15-16H2,1-4H3,(H2,32,33,40)(H,34,37,38)
• InChIKey: YVYKEQJAYWBGKE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The IUPAC name of 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 166148535) is 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is CC(C)(C=O)OCCC(C)(C)c1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The InChIKey is YVYKEQJAYWBGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O6/c1-29(2,9-10-41-30(3,4)17-36)20-12-21(31)14-22(13-20)33-28(40)32-15-18-5-6-23-19(11-18)16-35(27(23)39)24-7-8-25(37)34-26(24)38/h5-6,11-14,17,24H,7-10,15-16H2,1-4H3,(H2,32,33,40)(H,34,37,38).

What are the key properties of 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 583.09 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 166148535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).