1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea

C33H30N6O4 — CID 176565007

About 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea (PubChem CID 176565007) has the molecular formula C33H30N6O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea
• PubChem CID: 176565007
• Molecular Formula: C33H30N6O4
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.23
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea
• SMILES: CC(C)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(-c2cccnc2)c(-c2cccnc2)c1
• InChI: InChI=1S/C33H30N6O4/c1-33(2,23-7-9-25(20-5-3-13-34-17-20)27(16-23)21-6-4-14-35-18-21)38-32(43)36-24-8-10-26-22(15-24)19-39(31(26)42)28-11-12-29(40)37-30(28)41/h3-10,13-18,28H,11-12,19H2,1-2H3,(H2,36,38,43)(H,37,40,41)
• InChIKey: YJBMTGFMQQTSHW-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	4.63
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]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea (CID 176565007) is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea is CC(C)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccc(-c2cccnc2)c(-c2cccnc2)c1.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea?

The InChIKey is YJBMTGFMQQTSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O4/c1-33(2,23-7-9-25(20-5-3-13-34-17-20)27(16-23)21-6-4-14-35-18-21)38-32(43)36-24-8-10-26-22(15-24)19-39(31(26)42)28-11-12-29(40)37-30(28)41/h3-10,13-18,28H,11-12,19H2,1-2H3,(H2,36,38,43)(H,37,40,41).

What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea?

1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea has a molecular weight of 574.64 g/mol, XLogP of 4.63, 6 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]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 176565007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).