4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

C27H23Cl2N5O2 — CID 68809300

About 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 68809300) has the molecular formula C27H23Cl2N5O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 68809300
• Molecular Formula: C27H23Cl2N5O2
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.12
• IUPAC Name: 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• SMILES: Cc1cccc(CN2CC(c3ccc(C#N)cc3)C3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)n1
• InChI: InChI=1S/C27H23Cl2N5O2/c1-17-4-3-5-22(31-17)14-33-15-24(19-8-6-18(13-30)7-9-19)27(16-33)25(35)34(26(36)32(27)2)23-11-20(28)10-21(29)12-23/h3-12,24H,14-16H2,1-2H3
• InChIKey: RYQGIBGDPXMFBR-UHFFFAOYSA-N
• XLogP: 5.01
• 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	520.42
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The IUPAC name of 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 68809300) is 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)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)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is Cc1cccc(CN2CC(c3ccc(C#N)cc3)C3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)n1.

What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The InChIKey is RYQGIBGDPXMFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O2/c1-17-4-3-5-22(31-17)14-33-15-24(19-8-6-18(13-30)7-9-19)27(16-33)25(35)34(26(36)32(27)2)23-11-20(28)10-21(29)12-23/h3-12,24H,14-16H2,1-2H3.

What are the key properties of 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 520.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,5-dichlorophenyl)-1-methyl-7-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 68809300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).