3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C29H39N3O3S — CID 154689915

About 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689915) has the molecular formula C29H39N3O3S and a molecular weight of 509.72 g/mol. Its IUPAC name is 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154689915
• Molecular Formula: C29H39N3O3S
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.27
• IUPAC Name: 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)C2CC(NCCCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C3(C)CCC213
• InChI: InChI=1S/C29H39N3O3S/c1-27(2)22-16-23(28(3)12-13-29(22,27)28)30-14-5-4-6-15-36-21-9-7-8-18-19(21)17-32(26(18)35)20-10-11-24(33)31-25(20)34/h7-9,20,22-23,30H,4-6,10-17H2,1-3H3,(H,31,33,34)
• InChIKey: LVDCGOKYFSCYHP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689915) is 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)C2CC(NCCCCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C3(C)CCC213.

What is the InChIKey of 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LVDCGOKYFSCYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3S/c1-27(2)22-16-23(28(3)12-13-29(22,27)28)30-14-5-4-6-15-36-21-9-7-8-18-19(21)17-32(26(18)35)20-10-11-24(33)31-25(20)34/h7-9,20,22-23,30H,4-6,10-17H2,1-3H3,(H,31,33,34).

What are the key properties of 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.72 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[5-[(2,2,6-trimethyl-5-tricyclo[4.2.0.01,3]octanyl)amino]pentylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).