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

C26H20Cl3N5O2 — CID 23588289

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

4-[7-[(2-chloro-3-pyridinyl)methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 23588289) has the molecular formula C26H20Cl3N5O2 and a molecular weight of 540.84 g/mol. Its IUPAC name is 4-[7-[(2-chloro-3-pyridinyl)methyl]-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-[(2-chloro-3-pyridinyl)methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 23588289
• Molecular Formula: C26H20Cl3N5O2
• Molecular Weight: 540.84 g/mol
• Exact Mass: 539.07
• IUPAC Name: 4-[7-[(2-chloro-3-pyridinyl)methyl]-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(Cc1cccnc1Cl)CC2c1ccc(C#N)cc1
• InChI: InChI=1S/C26H20Cl3N5O2/c1-32-25(36)34(21-10-19(27)9-20(28)11-21)24(35)26(32)15-33(13-18-3-2-8-31-23(18)29)14-22(26)17-6-4-16(12-30)5-7-17/h2-11,22H,13-15H2,1H3
• InChIKey: DTWGPAALNZIHKC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 80.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.84
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2-chloro-3-pyridinyl)methyl]-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-[(2-chloro-3-pyridinyl)methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 23588289) is 4-[7-[(2-chloro-3-pyridinyl)methyl]-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-[(2-chloro-3-pyridinyl)methyl]-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-[(2-chloro-3-pyridinyl)methyl]-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(Cc1cccnc1Cl)CC2c1ccc(C#N)cc1.

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

The InChIKey is DTWGPAALNZIHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N5O2/c1-32-25(36)34(21-10-19(27)9-20(28)11-21)24(35)26(32)15-33(13-18-3-2-8-31-23(18)29)14-22(26)17-6-4-16(12-30)5-7-17/h2-11,22H,13-15H2,1H3.

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

4-[7-[(2-chloro-3-pyridinyl)methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 540.84 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(2-chloro-3-pyridinyl)methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 23588289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).