3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H37N5O5 — CID 167787996

About 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167787996) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167787996
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(C)c1nocc1CN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)Cc1conc1C(C)(C)C
• InChI: InChI=1S/C30H37N5O5/c1-29(2,3)25-20(16-39-32-25)13-34(14-21-17-40-33-26(21)30(4,5)6)12-18-7-8-22-19(11-18)15-35(28(22)38)23-9-10-24(36)31-27(23)37/h7-8,11,16-17,23H,9-10,12-15H2,1-6H3,(H,31,36,37)
• InChIKey: UEQZGRBSMIRYNK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 121.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
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 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167787996) is 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)c1nocc1CN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)Cc1conc1C(C)(C)C.

What is the InChIKey of 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UEQZGRBSMIRYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-29(2,3)25-20(16-39-32-25)13-34(14-21-17-40-33-26(21)30(4,5)6)12-18-7-8-22-19(11-18)15-35(28(22)38)23-9-10-24(36)31-27(23)37/h7-8,11,16-17,23H,9-10,12-15H2,1-6H3,(H,31,36,37).

What are the key properties of 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 547.66 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[bis[(3-tert-butyl-1,2-oxazol-4-yl)methyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167787996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).