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

C30H34N6O2 — CID 89102826

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

1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 89102826) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

• Compound Name: 1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
• PubChem CID: 89102826
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1[C@H](C1CC=CC2=C1OCO2)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C30H34N6O2/c1-22-9-6-10-23(2)27(22)36-30(31-32-33-36)28(25-14-7-15-26-29(25)38-21-37-26)35-19-17-34(18-20-35)16-8-13-24-11-4-3-5-12-24/h3-13,15,25,28H,14,16-21H2,1-2H3/b13-8+/t25?,28-/m0/s1
• InChIKey: MCASQXOHBYOYQN-HGBLYARWSA-N
• XLogP: 4.44
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 89102826) is 1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

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

The canonical SMILES for 1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1[C@H](C1CC=CC2=C1OCO2)N1CCN(C/C=C/c2ccccc2)CC1.

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

The InChIKey is MCASQXOHBYOYQN-HGBLYARWSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-22-9-6-10-23(2)27(22)36-30(31-32-33-36)28(25-14-7-15-26-29(25)38-21-37-26)35-19-17-34(18-20-35)16-8-13-24-11-4-3-5-12-24/h3-13,15,25,28H,14,16-21H2,1-2H3/b13-8+/t25?,28-/m0/s1.

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

1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 510.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 89102826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).