1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine

C28H31N7 — CID 91229978

About 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine

1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91229978) has the molecular formula C28H31N7 and a molecular weight of 465.61 g/mol. Its IUPAC name is 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 91229978
• Molecular Formula: C28H31N7
• Molecular Weight: 465.61 g/mol
• Exact Mass: 465.26
• IUPAC Name: 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1[C@H](c1cccnc1)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C28H31N7/c1-22-9-6-10-23(2)26(22)35-28(30-31-32-35)27(25-14-7-15-29-21-25)34-19-17-33(18-20-34)16-8-13-24-11-4-3-5-12-24/h3-15,21,27H,16-20H2,1-2H3/t27-/m0/s1
• InChIKey: YEOCJTIPPZTYEP-MHZLTWQESA-N
• XLogP: 4.09
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.61
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91229978) is 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine.

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

The canonical SMILES for 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1[C@H](c1cccnc1)N1CCN(CC=Cc2ccccc2)CC1.

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

The InChIKey is YEOCJTIPPZTYEP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N7/c1-22-9-6-10-23(2)26(22)35-28(30-31-32-35)27(25-14-7-15-29-21-25)34-19-17-33(18-20-34)16-8-13-24-11-4-3-5-12-24/h3-15,21,27H,16-20H2,1-2H3/t27-/m0/s1.

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

1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 465.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91229978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).