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

C26H19Cl2N5O4 — CID 75153014

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

4-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid (PubChem CID 75153014) has the molecular formula C26H19Cl2N5O4 and a molecular weight of 536.38 g/mol. Its IUPAC name is 4-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid
• PubChem CID: 75153014
• Molecular Formula: C26H19Cl2N5O4
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.08
• IUPAC Name: 4-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(c1ccnc(C(=O)O)c1)CC2c1ccc(C#N)cc1
• InChI: InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-17(27)8-18(28)10-20)24(36)26(31)14-32(19-6-7-30-22(11-19)23(34)35)13-21(26)16-4-2-15(12-29)3-5-16/h2-11,21H,13-14H2,1H3,(H,34,35)
• InChIKey: LWDQQCGEJJMUKY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid?

The IUPAC name of 4-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid (CID 75153014) is 4-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 4-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(c1ccnc(C(=O)O)c1)CC2c1ccc(C#N)cc1.

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

The InChIKey is LWDQQCGEJJMUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-17(27)8-18(28)10-20)24(36)26(31)14-32(19-6-7-30-22(11-19)23(34)35)13-21(26)16-4-2-15(12-29)3-5-16/h2-11,21H,13-14H2,1H3,(H,34,35).

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

4-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid has a molecular weight of 536.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 75153014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).