3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689923) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	154689923
Molecular Formula	C31H35N3O3S
Molecular Weight	529.71 g/mol
Exact Mass	529.24
IUPAC Name	3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	O=C1CCC(N2Cc3c(SCc4ccc(CCNC56CC7CC(CC5C7)C6)cc4)cccc3C2=O)C(=O)N1
InChI	InChI=1S/C31H35N3O3S/c35-28-9-8-26(29(36)33-28)34-17-25-24(30(34)37)2-1-3-27(25)38-18-20-6-4-19(5-7-20)10-11-32-31-15-21-12-22(16-31)14-23(31)13-21/h1-7,21-23,26,32H,8-18H2,(H,33,35,36)
InChIKey	XDQCYIFLLKMDHI-UHFFFAOYSA-N
XLogP	4.45
TPSA	78.51 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689923) is 3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(CCNC56CC7CC(CC5C7)C6)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XDQCYIFLLKMDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c35-28-9-8-26(29(36)33-28)34-17-25-24(30(34)37)2-1-3-27(25)38-18-20-6-4-19(5-7-20)10-11-32-31-15-21-12-22(16-31)14-23(31)13-21/h1-7,21-23,26,32H,8-18H2,(H,33,35,36).

What are the key properties of 3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 529.71 g/mol, XLogP of 4.45, 8 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-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).