3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H41N3O3S — CID 154689429

About 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689429) has the molecular formula C33H41N3O3S and a molecular weight of 559.78 g/mol. Its IUPAC name is 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154689429
• Molecular Formula: C33H41N3O3S
• Molecular Weight: 559.78 g/mol
• Exact Mass: 559.29
• IUPAC Name: 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(SCc4ccc(CN(C5CCCCC5)C5CCCCC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H41N3O3S/c37-31-19-18-29(32(38)34-31)36-21-28-27(33(36)39)12-7-13-30(28)40-22-24-16-14-23(15-17-24)20-35(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h7,12-17,25-26,29H,1-6,8-11,18-22H2,(H,34,37,38)
• InChIKey: IWLHPTWNMXJHRM-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.78
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
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-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689429) is 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(CN(C5CCCCC5)C5CCCCC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IWLHPTWNMXJHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3S/c37-31-19-18-29(32(38)34-31)36-21-28-27(33(36)39)12-7-13-30(28)40-22-24-16-14-23(15-17-24)20-35(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h7,12-17,25-26,29H,1-6,8-11,18-22H2,(H,34,37,38).

What are the key properties of 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 559.78 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).