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

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

4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 42725561) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name	4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID	42725561
Molecular Formula	C32H42N4O3
Molecular Weight	530.71 g/mol
Exact Mass	530.33
IUPAC Name	4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILES	COc1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)Cc3ccccc3)CC2)cc1
InChI	InChI=1S/C32H42N4O3/c1-32(2)26-10-9-25(29(32)22-26)23-36(30(37)21-24-7-5-4-6-8-24)20-17-34-15-18-35(19-16-34)31(38)33-27-11-13-28(39-3)14-12-27/h4-9,11-14,26,29H,10,15-23H2,1-3H3,(H,33,38)
InChIKey	MFDXWXZLJAEUSJ-UHFFFAOYSA-N
XLogP	4.91
TPSA	65.12 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 42725561) is 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

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

The canonical SMILES for 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)Cc3ccccc3)CC2)cc1.

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

The InChIKey is MFDXWXZLJAEUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-32(2)26-10-9-25(29(32)22-26)23-36(30(37)21-24-7-5-4-6-8-24)20-17-34-15-18-35(19-16-34)31(38)33-27-11-13-28(39-3)14-12-27/h4-9,11-14,26,29H,10,15-23H2,1-3H3,(H,33,38).

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

4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-phenylacetyl)amino]ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42725561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).