1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea

C32H36N6O4 — CID 143987126

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea (PubChem CID 143987126) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea
• PubChem CID: 143987126
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea
• SMILES: CCN(CC(C)(C)c1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccncc1
• InChI: InChI=1S/C32H36N6O4/c1-4-37(25-13-15-33-16-14-25)20-32(2,3)23-6-8-24(9-7-23)35-31(42)34-18-21-5-10-26-22(17-21)19-38(30(26)41)27-11-12-28(39)36-29(27)40/h5-10,13-17,27H,4,11-12,18-20H2,1-3H3,(H2,34,35,42)(H,36,39,40)
• InChIKey: FCVFQMXDLDSNDD-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea?

The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea (CID 143987126) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea.

What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea?

The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea is CCN(CC(C)(C)c1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1)c1ccncc1.

What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea?

The InChIKey is FCVFQMXDLDSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-4-37(25-13-15-33-16-14-25)20-32(2,3)23-6-8-24(9-7-23)35-31(42)34-18-21-5-10-26-22(17-21)19-38(30(26)41)27-11-12-28(39)36-29(27)40/h5-10,13-17,27H,4,11-12,18-20H2,1-3H3,(H2,34,35,42)(H,36,39,40).

What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea?

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea has a molecular weight of 568.68 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[1-[ethyl(pyridin-4-yl)amino]-2-methylpropan-2-yl]phenyl]urea is sourced from PubChem (CID 143987126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).