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

C25H19Cl2N5O2 — CID 46224084

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

4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 46224084) has the molecular formula C25H19Cl2N5O2 and a molecular weight of 492.37 g/mol. Its IUPAC name is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 46224084
• Molecular Formula: C25H19Cl2N5O2
• Molecular Weight: 492.37 g/mol
• Exact Mass: 491.09
• IUPAC Name: 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccccn1)C[C@H]2c1ccc(C#N)cc1
• InChI: InChI=1S/C25H19Cl2N5O2/c1-30-24(34)32(20-11-18(26)10-19(27)12-20)23(33)25(30)15-31(22-4-2-3-9-29-22)14-21(25)17-7-5-16(13-28)6-8-17/h2-12,21H,14-15H2,1H3/t21-,25+/m0/s1
• InChIKey: OERBTZBYLXYWQC-SQJMNOBHSA-N
• XLogP: 4.70
• TPSA: 80.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.37
LogP ≤ 5	4.70
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-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The IUPAC name of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 46224084) is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

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

The canonical SMILES for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccccn1)C[C@H]2c1ccc(C#N)cc1.

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

The InChIKey is OERBTZBYLXYWQC-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H19Cl2N5O2/c1-30-24(34)32(20-11-18(26)10-19(27)12-20)23(33)25(30)15-31(22-4-2-3-9-29-22)14-21(25)17-7-5-16(13-28)6-8-17/h2-12,21H,14-15H2,1H3/t21-,25+/m0/s1.

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

4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 492.37 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-pyridin-2-yl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 46224084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).