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

C30H32N6O2 — CID 91044974

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

1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91044974) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 91044974
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: 1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc2c1OCO2)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C30H32N6O2/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/h3-15,28H,16-21H2,1-2H3/t28-/m0/s1
• InChIKey: QMUUISGFRDSKQN-NDEPHWFRSA-N
• XLogP: 4.43
• 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	508.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91044974) is 1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

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

The canonical SMILES for 1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc2c1OCO2)N1CCN(CC=Cc2ccccc2)CC1.

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

The InChIKey is QMUUISGFRDSKQN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32N6O2/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/h3-15,28H,16-21H2,1-2H3/t28-/m0/s1.

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

1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 508.63 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91044974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).