1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea

C29H24N6O6 — CID 176564964

About 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea

1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 176564964) has the molecular formula C29H24N6O6 and a molecular weight of 552.55 g/mol. Its IUPAC name is 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea
• PubChem CID: 176564964
• Molecular Formula: C29H24N6O6
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.18
• IUPAC Name: 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea
• SMILES: COc1cc(-c2cncc(C#N)c2)ccc1C(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C29H24N6O6/c1-15(20-5-3-17(10-24(20)41-2)18-9-16(12-30)13-31-14-18)32-29(40)33-19-4-6-21-22(11-19)28(39)35(27(21)38)23-7-8-25(36)34-26(23)37/h3-6,9-11,13-15,23H,7-8H2,1-2H3,(H2,32,33,40)(H,34,36,37)
• InChIKey: WHIHQSSSFULXJA-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 170.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea?

The IUPAC name of 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea (CID 176564964) is 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea.

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

The canonical SMILES for 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea is COc1cc(-c2cncc(C#N)c2)ccc1C(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea?

The InChIKey is WHIHQSSSFULXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O6/c1-15(20-5-3-17(10-24(20)41-2)18-9-16(12-30)13-31-14-18)32-29(40)33-19-4-6-21-22(11-19)28(39)35(27(21)38)23-7-8-25(36)34-26(23)37/h3-6,9-11,13-15,23H,7-8H2,1-2H3,(H2,32,33,40)(H,34,36,37).

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

1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 552.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(5-cyano-3-pyridinyl)-2-methoxyphenyl]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 176564964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).