ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate

C33H41FN4O4 — CID 42725061

About ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 42725061) has the molecular formula C33H41FN4O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate
• PubChem CID: 42725061
• Molecular Formula: C33H41FN4O4
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.31
• IUPAC Name: ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C33H41FN4O4/c1-4-42-31(40)24-8-13-28(14-9-24)35-32(41)37-18-15-36(16-19-37)17-20-38(30(39)23-6-11-27(34)12-7-23)22-25-5-10-26-21-29(25)33(26,2)3/h5-9,11-14,26,29H,4,10,15-22H2,1-3H3,(H,35,41)
• InChIKey: PRRSSWXKGUQLSC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate (CID 42725061) is ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)c3ccc(F)cc3)CC2)cc1.

What is the InChIKey of ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate?

The InChIKey is PRRSSWXKGUQLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O4/c1-4-42-31(40)24-8-13-28(14-9-24)35-32(41)37-18-15-36(16-19-37)17-20-38(30(39)23-6-11-27(34)12-7-23)22-25-5-10-26-21-29(25)33(26,2)3/h5-9,11-14,26,29H,4,10,15-22H2,1-3H3,(H,35,41).

What are the key properties of ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate?

ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 576.71 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-fluorobenzoyl)amino]ethyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 42725061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).