4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

C27H22Cl2N4O2 — CID 23588325

About 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 23588325) has the molecular formula C27H22Cl2N4O2 and a molecular weight of 505.41 g/mol. Its IUPAC name is 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 23588325
• Molecular Formula: C27H22Cl2N4O2
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.11
• IUPAC Name: 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(Cc1ccccc1)CC2c1ccc(C#N)cc1
• InChI: InChI=1S/C27H22Cl2N4O2/c1-31-26(35)33(23-12-21(28)11-22(29)13-23)25(34)27(31)17-32(15-19-5-3-2-4-6-19)16-24(27)20-9-7-18(14-30)8-10-20/h2-13,24H,15-17H2,1H3
• InChIKey: XYVGXDQZIPFLPB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 67.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The IUPAC name of 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 23588325) is 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

What is the SMILES notation for 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The canonical SMILES for 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(Cc1ccccc1)CC2c1ccc(C#N)cc1.

What is the InChIKey of 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The InChIKey is XYVGXDQZIPFLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O2/c1-31-26(35)33(23-12-21(28)11-22(29)13-23)25(34)27(31)17-32(15-19-5-3-2-4-6-19)16-24(27)20-9-7-18(14-30)8-10-20/h2-13,24H,15-17H2,1H3.

What are the key properties of 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 505.41 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-benzyl-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 23588325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).