4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

C32H42N4O3S — CID 42708060

About 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 42708060) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
• PubChem CID: 42708060
• Molecular Formula: C32H42N4O3S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.30
• IUPAC Name: 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
• SMILES: COc1ccc(C(=O)N(CCN2CCN(C(=O)Nc3ccc(SC)cc3)CC2)CC2=CCC3CC2C3(C)C)cc1
• InChI: InChI=1S/C32H42N4O3S/c1-32(2)25-8-5-24(29(32)21-25)22-36(30(37)23-6-11-27(39-3)12-7-23)20-17-34-15-18-35(19-16-34)31(38)33-26-9-13-28(40-4)14-10-26/h5-7,9-14,25,29H,8,15-22H2,1-4H3,(H,33,38)
• InChIKey: HSZQMULBZZFLCK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	5.70
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 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (CID 42708060) is 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is COc1ccc(C(=O)N(CCN2CCN(C(=O)Nc3ccc(SC)cc3)CC2)CC2=CCC3CC2C3(C)C)cc1.

What is the InChIKey of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?

The InChIKey is HSZQMULBZZFLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3S/c1-32(2)25-8-5-24(29(32)21-25)22-36(30(37)23-6-11-27(39-3)12-7-23)20-17-34-15-18-35(19-16-34)31(38)33-26-9-13-28(40-4)14-10-26/h5-7,9-14,25,29H,8,15-22H2,1-4H3,(H,33,38).

What are the key properties of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?

4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(4-methoxybenzoyl)amino]ethyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42708060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).