2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione

C22H21N3O5S — CID 51711402

About 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione

2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione (PubChem CID 51711402) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione
• PubChem CID: 51711402
• Molecular Formula: C22H21N3O5S
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.12
• IUPAC Name: 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1
• InChI: InChI=1S/C22H21N3O5S/c26-20-14-23(13-19-16-6-2-1-5-15(16)9-10-24(19)20)31(29,30)12-11-25-21(27)17-7-3-4-8-18(17)22(25)28/h1-8,19H,9-14H2/t19-/m1/s1
• InChIKey: JZKNWZHEKGCZRR-LJQANCHMSA-N
• XLogP: 1.05
• TPSA: 95.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	0
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 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione (CID 51711402) is 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1.

What is the InChIKey of 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione?

The InChIKey is JZKNWZHEKGCZRR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-20-14-23(13-19-16-6-2-1-5-15(16)9-10-24(19)20)31(29,30)12-11-25-21(27)17-7-3-4-8-18(17)22(25)28/h1-8,19H,9-14H2/t19-/m1/s1.

What are the key properties of 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione?

2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione has a molecular weight of 439.49 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 51711402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).