[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C24H25N5O5 — CID 16600950

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 16600950) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

• Compound Name: [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
• PubChem CID: 16600950
• Molecular Formula: C24H25N5O5
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.19
• IUPAC Name: [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
• SMILES: Cc1c(C#N)c(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)n(-c2ccccc2)c1C
• InChI: InChI=1S/C24H25N5O5/c1-15-16(2)29(17-8-4-3-5-9-17)21(18(15)12-25)26-19(30)14-34-20(31)13-28-22(32)24(27-23(28)33)10-6-7-11-24/h3-5,8-9H,6-7,10-11,13-14H2,1-2H3,(H,26,30)(H,27,33)
• InChIKey: NRQJRATVDWIDMF-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 133.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
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 [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 16600950) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is Cc1c(C#N)c(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)n(-c2ccccc2)c1C.

What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

The InChIKey is NRQJRATVDWIDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-15-16(2)29(17-8-4-3-5-9-17)21(18(15)12-25)26-19(30)14-34-20(31)13-28-22(32)24(27-23(28)33)10-6-7-11-24/h3-5,8-9H,6-7,10-11,13-14H2,1-2H3,(H,26,30)(H,27,33).

What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 463.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 16600950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).