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

C30H24Cl2N6O2 — CID 23588253

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

4-[3-(3,5-dichlorophenyl)-7-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 23588253) has the molecular formula C30H24Cl2N6O2 and a molecular weight of 571.47 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-7-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(3,5-dichlorophenyl)-7-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 23588253
• Molecular Formula: C30H24Cl2N6O2
• Molecular Weight: 571.47 g/mol
• Exact Mass: 570.13
• IUPAC Name: 4-[3-(3,5-dichlorophenyl)-7-[(4-imidazol-1-ylphenyl)methyl]-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(Cc1ccc(-n3ccnc3)cc1)CC2c1ccc(C#N)cc1
• InChI: InChI=1S/C30H24Cl2N6O2/c1-35-29(40)38(26-13-23(31)12-24(32)14-26)28(39)30(35)18-36(17-27(30)22-6-2-20(15-33)3-7-22)16-21-4-8-25(9-5-21)37-11-10-34-19-37/h2-14,19,27H,16-18H2,1H3
• InChIKey: CTLBNXBDQTXNAR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 85.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-(3,5-dichlorophenyl)-7-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 23588253) is 4-[3-(3,5-dichlorophenyl)-7-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

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

The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-7-[(4-imidazol-1-ylphenyl)methyl]-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(Cc1ccc(-n3ccnc3)cc1)CC2c1ccc(C#N)cc1.

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

The InChIKey is CTLBNXBDQTXNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N6O2/c1-35-29(40)38(26-13-23(31)12-24(32)14-26)28(39)30(35)18-36(17-27(30)22-6-2-20(15-33)3-7-22)16-21-4-8-25(9-5-21)37-11-10-34-19-37/h2-14,19,27H,16-18H2,1H3.

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

4-[3-(3,5-dichlorophenyl)-7-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 571.47 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,5-dichlorophenyl)-7-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 23588253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).