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

C31H38N6 — CID 89102845

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

1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 89102845) has the molecular formula C31H38N6 and a molecular weight of 494.69 g/mol. Its IUPAC name is 1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

• Compound Name: 1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
• PubChem CID: 89102845
• Molecular Formula: C31H38N6
• Molecular Weight: 494.69 g/mol
• Exact Mass: 494.32
• IUPAC Name: 1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
• SMILES: CC1=CCC([C@@H](c2nnnn2-c2c(C)cccc2C)N2CCN(C/C=C/c3ccccc3)CC2)C=C1C
• InChI: InChI=1S/C31H38N6/c1-23-15-16-28(22-26(23)4)30(31-32-33-34-37(31)29-24(2)10-8-11-25(29)3)36-20-18-35(19-21-36)17-9-14-27-12-6-5-7-13-27/h5-15,22,28,30H,16-21H2,1-4H3/b14-9+/t28?,30-/m0/s1
• InChIKey: VRDNEJTZLRYJJV-WJVQXMMWSA-N
• XLogP: 5.56
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.69
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 89102845) is 1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

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

The canonical SMILES for 1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is CC1=CCC([C@@H](c2nnnn2-c2c(C)cccc2C)N2CCN(C/C=C/c3ccccc3)CC2)C=C1C.

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

The InChIKey is VRDNEJTZLRYJJV-WJVQXMMWSA-N. The full InChI is InChI=1S/C31H38N6/c1-23-15-16-28(22-26(23)4)30(31-32-33-34-37(31)29-24(2)10-8-11-25(29)3)36-20-18-35(19-21-36)17-9-14-27-12-6-5-7-13-27/h5-15,22,28,30H,16-21H2,1-4H3/b14-9+/t28?,30-/m0/s1.

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

1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 494.69 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 89102845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).