2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C25H40N6O3 — CID 24507395

About 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 24507395) has the molecular formula C25H40N6O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 24507395
• Molecular Formula: C25H40N6O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.32
• IUPAC Name: 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CN1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)CC1
• InChI: InChI=1S/C25H40N6O3/c1-19-20(2)31(21-8-5-4-6-9-21)25(22(19)16-26)28-24(33)18-30-13-11-29(12-14-30)17-23(32)27-10-7-15-34-3/h21H,4-15,17-18H2,1-3H3,(H,27,32)(H,28,33)
• InChIKey: QTIWXGMMIDWSRJ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 102.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 24507395) is 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)CC1.

What is the InChIKey of 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

The InChIKey is QTIWXGMMIDWSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O3/c1-19-20(2)31(21-8-5-4-6-9-21)25(22(19)16-26)28-24(33)18-30-13-11-29(12-14-30)17-23(32)27-10-7-15-34-3/h21H,4-15,17-18H2,1-3H3,(H,27,32)(H,28,33).

What are the key properties of 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 472.63 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 24507395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).