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

C29H21Cl2N7O3 — CID 58666357

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

4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 58666357) has the molecular formula C29H21Cl2N7O3 and a molecular weight of 586.44 g/mol. Its IUPAC name is 4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 58666357
• Molecular Formula: C29H21Cl2N7O3
• Molecular Weight: 586.44 g/mol
• Exact Mass: 585.11
• IUPAC Name: 4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(C(=O)c1ccc(-n3cccn3)nc1)C[C@H]2c1ccc(C#N)cc1
• InChI: InChI=1S/C29H21Cl2N7O3/c1-35-28(41)38(23-12-21(30)11-22(31)13-23)27(40)29(35)17-36(16-24(29)19-5-3-18(14-32)4-6-19)26(39)20-7-8-25(33-15-20)37-10-2-9-34-37/h2-13,15,24H,16-17H2,1H3/t24-,29?/m0/s1
• InChIKey: AQHDRLJRPOZYQM-CTLOQAHHSA-N
• XLogP: 4.52
• TPSA: 115.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.44
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
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 4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The IUPAC name of 4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 58666357) is 4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

What is the SMILES notation for 4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The canonical SMILES for 4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(C(=O)c1ccc(-n3cccn3)nc1)C[C@H]2c1ccc(C#N)cc1.

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

The InChIKey is AQHDRLJRPOZYQM-CTLOQAHHSA-N. The full InChI is InChI=1S/C29H21Cl2N7O3/c1-35-28(41)38(23-12-21(30)11-22(31)13-23)27(40)29(35)17-36(16-24(29)19-5-3-18(14-32)4-6-19)26(39)20-7-8-25(33-15-20)37-10-2-9-34-37/h2-13,15,24H,16-17H2,1H3/t24-,29?/m0/s1.

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

4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 586.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 58666357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).