4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile

C27H22N4O2 — CID 158439238

About 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile

4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile (PubChem CID 158439238) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile
• PubChem CID: 158439238
• Molecular Formula: C27H22N4O2
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.17
• IUPAC Name: 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N2C(=O)N(c3ccc(C#N)cc3)C3(CCC3)C2(O)c2cccc(C)c2)cc1
• InChI: InChI=1S/C27H22N4O2/c1-19-5-3-6-21(17-19)27(33)26(15-4-16-26)30(23-11-7-20(18-28)8-12-23)25(32)31(27)24-13-9-22(29-2)10-14-24/h3,5-14,17,33H,4,15-16H2,1H3
• InChIKey: TYOJVXHKIKOLGR-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 71.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile?

The IUPAC name of 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile (CID 158439238) is 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile.

What is the SMILES notation for 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile?

The canonical SMILES for 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile is [C-]#[N+]c1ccc(N2C(=O)N(c3ccc(C#N)cc3)C3(CCC3)C2(O)c2cccc(C)c2)cc1.

What is the InChIKey of 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile?

The InChIKey is TYOJVXHKIKOLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-19-5-3-6-21(17-19)27(33)26(15-4-16-26)30(23-11-7-20(18-28)8-12-23)25(32)31(27)24-13-9-22(29-2)10-14-24/h3,5-14,17,33H,4,15-16H2,1H3.

What are the key properties of 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile?

4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile has a molecular weight of 434.50 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile is sourced from PubChem (CID 158439238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).