[3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate

C29H27ClN4O7 — CID 175959930

About [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate

[3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 175959930) has the molecular formula C29H27ClN4O7 and a molecular weight of 579.01 g/mol. Its IUPAC name is [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 175959930
• Molecular Formula: C29H27ClN4O7
• Molecular Weight: 579.01 g/mol
• Exact Mass: 578.16
• IUPAC Name: [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCN1C(=O)CCC(N2C(=O)c3cccc(NCc4cnc(-c5ccc(Cl)cc5)o4)c3C2=O)C1=O
• InChI: InChI=1S/C29H27ClN4O7/c1-29(2,3)28(39)40-15-33-22(35)12-11-21(26(33)37)34-25(36)19-5-4-6-20(23(19)27(34)38)31-13-18-14-32-24(41-18)16-7-9-17(30)10-8-16/h4-10,14,21,31H,11-13,15H2,1-3H3
• InChIKey: CBSMBMJDIDFYIG-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 139.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.01
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate (CID 175959930) is [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCN1C(=O)CCC(N2C(=O)c3cccc(NCc4cnc(-c5ccc(Cl)cc5)o4)c3C2=O)C1=O.

What is the InChIKey of [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is CBSMBMJDIDFYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O7/c1-29(2,3)28(39)40-15-33-22(35)12-11-21(26(33)37)34-25(36)19-5-4-6-20(23(19)27(34)38)31-13-18-14-32-24(41-18)16-7-9-17(30)10-8-16/h4-10,14,21,31H,11-13,15H2,1-3H3.

What are the key properties of [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?

[3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 579.01 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 175959930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).