4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C22H24N8O3 — CID 69087451

About 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087451) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 69087451
• Molecular Formula: C22H24N8O3
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.20
• IUPAC Name: 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: Cc1c(CCN2CCN(C(=O)Cc3cnc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O
• InChI: InChI=1S/C22H24N8O3/c1-15-16(2-3-18-19(15)13-33-22(18)32)4-5-28-6-8-29(9-7-28)21(31)10-17-11-24-20(12-23-17)30-14-25-26-27-30/h2-3,11-12,14H,4-10,13H2,1H3
• InChIKey: KQKGZDNRWOXOMB-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 119.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087451) is 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCN(C(=O)Cc3cnc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O.

What is the InChIKey of 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is KQKGZDNRWOXOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-15-16(2-3-18-19(15)13-33-22(18)32)4-5-28-6-8-29(9-7-28)21(31)10-17-11-24-20(12-23-17)30-14-25-26-27-30/h2-3,11-12,14H,4-10,13H2,1H3.

What are the key properties of 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 448.49 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).