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

C33H48N4O4 — CID 42708830

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

ethyl 4-[[4-[2-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 42708830) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is ethyl 4-[[4-[2-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[2-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate
• PubChem CID: 42708830
• Molecular Formula: C33H48N4O4
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.37
• IUPAC Name: ethyl 4-[[4-[2-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)C3CCCCC3)CC2)cc1
• InChI: InChI=1S/C33H48N4O4/c1-4-41-31(39)25-11-14-28(15-12-25)34-32(40)36-19-16-35(17-20-36)18-21-37(30(38)24-8-6-5-7-9-24)23-26-10-13-27-22-29(26)33(27,2)3/h10-12,14-15,24,27,29H,4-9,13,16-23H2,1-3H3,(H,34,40)
• InChIKey: IXOVWQPJPPIOQU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	5.41
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-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[4-[2-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate (CID 42708830) is ethyl 4-[[4-[2-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[4-[2-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)C3CCCCC3)CC2)cc1.

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

The InChIKey is IXOVWQPJPPIOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O4/c1-4-41-31(39)25-11-14-28(15-12-25)34-32(40)36-19-16-35(17-20-36)18-21-37(30(38)24-8-6-5-7-9-24)23-26-10-13-27-22-29(26)33(27,2)3/h10-12,14-15,24,27,29H,4-9,13,16-23H2,1-3H3,(H,34,40).

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

ethyl 4-[[4-[2-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 564.77 g/mol, XLogP of 5.41, 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-[cyclohexanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 42708830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).