5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid

C25H18Cl2N6O4 — CID 75153010

About 5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid

5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid (PubChem CID 75153010) has the molecular formula C25H18Cl2N6O4 and a molecular weight of 537.36 g/mol. Its IUPAC name is 5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid
• PubChem CID: 75153010
• Molecular Formula: C25H18Cl2N6O4
• Molecular Weight: 537.36 g/mol
• Exact Mass: 536.08
• IUPAC Name: 5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(c1cnc(C(=O)O)cn1)CC2c1ccc(C#N)cc1
• InChI: InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-7-16(26)6-17(27)8-18)23(36)25(31)13-32(21-11-29-20(10-30-21)22(34)35)12-19(25)15-4-2-14(9-28)3-5-15/h2-8,10-11,19H,12-13H2,1H3,(H,34,35)
• InChIKey: RCBRCDOPLKJOOW-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 130.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.36
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid (CID 75153010) is 5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid.

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

The canonical SMILES for 5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(c1cnc(C(=O)O)cn1)CC2c1ccc(C#N)cc1.

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

The InChIKey is RCBRCDOPLKJOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-7-16(26)6-17(27)8-18)23(36)25(31)13-32(21-11-29-20(10-30-21)22(34)35)12-19(25)15-4-2-14(9-28)3-5-15/h2-8,10-11,19H,12-13H2,1H3,(H,34,35).

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

5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid has a molecular weight of 537.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 75153010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).