1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea

C29H27N5O5 — CID 176565048

About 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea (PubChem CID 176565048) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea
• PubChem CID: 176565048
• Molecular Formula: C29H27N5O5
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.20
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea
• SMILES: Cc1ccc(-c2ccc(C(C)(C)NC(=O)Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cn1
• InChI: InChI=1S/C29H27N5O5/c1-16-4-5-18(15-30-16)17-6-8-19(9-7-17)29(2,3)33-28(39)31-20-10-11-21-22(14-20)27(38)34(26(21)37)23-12-13-24(35)32-25(23)36/h4-11,14-15,23H,12-13H2,1-3H3,(H2,31,33,39)(H,32,35,36)
• InChIKey: GIUOOHMPGREABR-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	3.52
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)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea (CID 176565048) is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea is Cc1ccc(-c2ccc(C(C)(C)NC(=O)Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cn1.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea?

The InChIKey is GIUOOHMPGREABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-16-4-5-18(15-30-16)17-6-8-19(9-7-17)29(2,3)33-28(39)31-20-10-11-21-22(14-20)27(38)34(26(21)37)23-12-13-24(35)32-25(23)36/h4-11,14-15,23H,12-13H2,1-3H3,(H2,31,33,39)(H,32,35,36).

What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea?

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea has a molecular weight of 525.57 g/mol, XLogP of 3.52, 5 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)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea is sourced from PubChem (CID 176565048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).