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

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

3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155665344) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	155665344
Molecular Formula	C30H33N3O3S
Molecular Weight	515.68 g/mol
Exact Mass	515.22
IUPAC Name	3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	O=C1CCC(N2Cc3c(SCc4ccc(CNC56CC7CC(CC5C7)C6)cc4)cccc3C2=O)C(=O)N1
InChI	InChI=1S/C30H33N3O3S/c34-27-9-8-25(28(35)32-27)33-16-24-23(29(33)36)2-1-3-26(24)37-17-19-6-4-18(5-7-19)15-31-30-13-20-10-21(14-30)12-22(30)11-20/h1-7,20-22,25,31H,8-17H2,(H,32,34,35)
InChIKey	KZNVAWBKOGTSAP-UHFFFAOYSA-N
XLogP	4.41
TPSA	78.51 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	4.41
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-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155665344) is 3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(CNC56CC7CC(CC5C7)C6)cc4)cccc3C2=O)C(=O)N1.

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

The InChIKey is KZNVAWBKOGTSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c34-27-9-8-25(28(35)32-27)33-16-24-23(29(33)36)2-1-3-26(24)37-17-19-6-4-18(5-7-19)15-31-30-13-20-10-21(14-30)12-22(30)11-20/h1-7,20-22,25,31H,8-17H2,(H,32,34,35).

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

3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 515.68 g/mol, XLogP of 4.41, 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-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155665344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).