(7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H20N2O3 — CID 161394570

About (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 161394570) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 161394570
• Molecular Formula: C26H20N2O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.15
• IUPAC Name: (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C(Cc1cccc2cccnc12)c1ccc(N2C(=O)C3C4C=C[C@H](C4)C3C2=O)cc1
• InChI: InChI=1S/C26H20N2O3/c29-21(14-19-4-1-3-16-5-2-12-27-24(16)19)15-8-10-20(11-9-15)28-25(30)22-17-6-7-18(13-17)23(22)26(28)31/h1-12,17-18,22-23H,13-14H2/t17-,18?,22?,23?/m1/s1
• InChIKey: VTKUJOBDURXVRI-LLWKMPNNSA-N
• XLogP: 3.97
• TPSA: 67.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 161394570) is (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(Cc1cccc2cccnc12)c1ccc(N2C(=O)C3C4C=C[C@H](C4)C3C2=O)cc1.

What is the InChIKey of (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is VTKUJOBDURXVRI-LLWKMPNNSA-N. The full InChI is InChI=1S/C26H20N2O3/c29-21(14-19-4-1-3-16-5-2-12-27-24(16)19)15-8-10-20(11-9-15)28-25(30)22-17-6-7-18(13-17)23(22)26(28)31/h1-12,17-18,22-23H,13-14H2/t17-,18?,22?,23?/m1/s1.

What are the key properties of (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 408.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[4-(2-quinolin-8-ylacetyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 161394570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).