3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C31H37N3O3S — CID 166920985

About 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166920985) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166920985
• Molecular Formula: C31H37N3O3S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.26
• IUPAC Name: 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)C2CC[C@@]1(C)[C@@H](NCc1ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1)C2
• InChI: InChI=1S/C31H37N3O3S/c1-30(2)21-13-14-31(30,3)26(15-21)32-16-19-7-9-20(10-8-19)18-38-25-6-4-5-22-23(25)17-34(29(22)37)24-11-12-27(35)33-28(24)36/h4-10,21,24,26,32H,11-18H2,1-3H3,(H,33,35,36)/t21?,24?,26-,31-/m0/s1
• InChIKey: TZMWVNLAXIBEJJ-CQDXKRLOSA-N
• XLogP: 5.04
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166920985) is 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)C2CC[C@@]1(C)[C@@H](NCc1ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1)C2.

What is the InChIKey of 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is TZMWVNLAXIBEJJ-CQDXKRLOSA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-30(2)21-13-14-31(30,3)26(15-21)32-16-19-7-9-20(10-8-19)18-38-25-6-4-5-22-23(25)17-34(29(22)37)24-11-12-27(35)33-28(24)36/h4-10,21,24,26,32H,11-18H2,1-3H3,(H,33,35,36)/t21?,24?,26-,31-/m0/s1.

What are the key properties of 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 531.72 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166920985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).