1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea

C23H24N6O5 — CID 166427163

About 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea

1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea (PubChem CID 166427163) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea
• PubChem CID: 166427163
• Molecular Formula: C23H24N6O5
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.18
• IUPAC Name: 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)Nc4ccncc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C23H24N6O5/c30-18-7-6-17(20(31)28-18)29-21(32)15-4-3-5-16(19(15)22(29)33)25-10-1-2-11-26-23(34)27-14-8-12-24-13-9-14/h3-5,8-9,12-13,17,25H,1-2,6-7,10-11H2,(H,28,30,31)(H2,24,26,27,34)
• InChIKey: GCIVEMVMTHEEQF-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 149.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea?

The IUPAC name of 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea (CID 166427163) is 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea.

What is the SMILES notation for 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea?

The canonical SMILES for 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea is O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)Nc4ccncc4)c3C2=O)C(=O)N1.

What is the InChIKey of 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea?

The InChIKey is GCIVEMVMTHEEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5/c30-18-7-6-17(20(31)28-18)29-21(32)15-4-3-5-16(19(15)22(29)33)25-10-1-2-11-26-23(34)27-14-8-12-24-13-9-14/h3-5,8-9,12-13,17,25H,1-2,6-7,10-11H2,(H,28,30,31)(H2,24,26,27,34).

What are the key properties of 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea?

1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea has a molecular weight of 464.48 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 166427163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).