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

C27H21Cl2N5O3 — CID 23588214

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

4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 23588214) has the molecular formula C27H21Cl2N5O3 and a molecular weight of 534.40 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 23588214
• Molecular Formula: C27H21Cl2N5O3
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.10
• IUPAC Name: 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(C(=O)Cc1cccnc1)CC2c1ccc(C#N)cc1
• InChI: InChI=1S/C27H21Cl2N5O3/c1-32-26(37)34(22-11-20(28)10-21(29)12-22)25(36)27(32)16-33(24(35)9-18-3-2-8-31-14-18)15-23(27)19-6-4-17(13-30)5-7-19/h2-8,10-12,14,23H,9,15-16H2,1H3
• InChIKey: SCZAEBZSWJAMQG-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 97.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	4.27
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-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The IUPAC name of 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 23588214) is 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

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

The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(C(=O)Cc1cccnc1)CC2c1ccc(C#N)cc1.

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

The InChIKey is SCZAEBZSWJAMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O3/c1-32-26(37)34(22-11-20(28)10-21(29)12-22)25(36)27(32)16-33(24(35)9-18-3-2-8-31-14-18)15-23(27)19-6-4-17(13-30)5-7-19/h2-8,10-12,14,23H,9,15-16H2,1H3.

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

4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 534.40 g/mol, XLogP of 4.27, 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-2,4-dioxo-7-(2-pyridin-3-ylacetyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 23588214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).