1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine

C35H36N6 — CID 91353882

About 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine

1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91353882) has the molecular formula C35H36N6 and a molecular weight of 540.72 g/mol. Its IUPAC name is 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 91353882
• Molecular Formula: C35H36N6
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.30
• IUPAC Name: 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(-c2ccccc2)c1)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C35H36N6/c1-27-12-9-13-28(2)33(27)41-35(36-37-38-41)34(32-20-10-19-31(26-32)30-17-7-4-8-18-30)40-24-22-39(23-25-40)21-11-16-29-14-5-3-6-15-29/h3-20,26,34H,21-25H2,1-2H3/t34-/m0/s1
• InChIKey: XIZPXKDWBIPYRQ-UMSFTDKQSA-N
• XLogP: 6.37
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

The IUPAC name of 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91353882) is 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.

What is the SMILES notation for 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

The canonical SMILES for 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(-c2ccccc2)c1)N1CCN(CC=Cc2ccccc2)CC1.

What is the InChIKey of 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

The InChIKey is XIZPXKDWBIPYRQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H36N6/c1-27-12-9-13-28(2)33(27)41-35(36-37-38-41)34(32-20-10-19-31(26-32)30-17-7-4-8-18-30)40-24-22-39(23-25-40)21-11-16-29-14-5-3-6-15-29/h3-20,26,34H,21-25H2,1-2H3/t34-/m0/s1.

What are the key properties of 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 540.72 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91353882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).