ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C27H29N3O2 — CID 143915014

About ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 143915014) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 143915014
• Molecular Formula: C27H29N3O2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.23
• IUPAC Name: ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: CC.CC.O=C1C2C3C=CC(C3)[C@H]2C(=O)N1c1ccc(-c2ncc3ccccc3n2)cc1
• InChI: InChI=1S/C23H17N3O2.2C2H6/c27-22-19-14-5-6-15(11-14)20(19)23(28)26(22)17-9-7-13(8-10-17)21-24-12-16-3-1-2-4-18(16)25-21;2*1-2/h1-10,12,14-15,19-20H,11H2;2*1-2H3/t14?,15?,19-,20?;;/m1../s1
• InChIKey: HRSWMCJYNDGULW-MYNJTMTISA-N
• XLogP: 5.66
• TPSA: 63.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	5.66
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 ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 143915014) is ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC.CC.O=C1C2C3C=CC(C3)[C@H]2C(=O)N1c1ccc(-c2ncc3ccccc3n2)cc1.

What is the InChIKey of ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is HRSWMCJYNDGULW-MYNJTMTISA-N. The full InChI is InChI=1S/C23H17N3O2.2C2H6/c27-22-19-14-5-6-15(11-14)20(19)23(28)26(22)17-9-7-13(8-10-17)21-24-12-16-3-1-2-4-18(16)25-21;2*1-2/h1-10,12,14-15,19-20H,11H2;2*1-2H3/t14?,15?,19-,20?;;/m1../s1.

What are the key properties of ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 427.55 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 143915014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).