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

C30H31N5O4 — CID 176564968

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

1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea (PubChem CID 176564968) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
• PubChem CID: 176564968
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: 1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
• SMILES: Cc1cc(C(C)(C)NC(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc(C)c1-c1cccnc1
• InChI: InChI=1S/C30H31N5O4/c1-17-12-21(13-18(2)26(17)19-6-5-11-31-15-19)30(3,4)34-29(39)32-22-7-8-23-20(14-22)16-35(28(23)38)24-9-10-25(36)33-27(24)37/h5-8,11-15,24H,9-10,16H2,1-4H3,(H2,32,34,39)(H,33,36,37)
• InChIKey: RSXDTSIMFDHCMJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea (CID 176564968) is 1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea.

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

The canonical SMILES for 1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea is Cc1cc(C(C)(C)NC(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc(C)c1-c1cccnc1.

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

The InChIKey is RSXDTSIMFDHCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-17-12-21(13-18(2)26(17)19-6-5-11-31-15-19)30(3,4)34-29(39)32-22-7-8-23-20(14-22)16-35(28(23)38)24-9-10-25(36)33-27(24)37/h5-8,11-15,24H,9-10,16H2,1-4H3,(H2,32,34,39)(H,33,36,37).

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

1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea has a molecular weight of 525.61 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea is sourced from PubChem (CID 176564968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).