4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C23H25N7O3 — CID 57331668

About 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 57331668) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 57331668
• Molecular Formula: C23H25N7O3
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.20
• IUPAC Name: 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
• InChI: InChI=1S/C23H25N7O3/c1-16-18(3-4-19-20(16)14-33-23(19)32)6-7-28-8-10-29(11-9-28)22(31)12-17-2-5-21(24-13-17)30-15-25-26-27-30/h2-5,13,15H,6-12,14H2,1H3
• InChIKey: PDBQDSXSCZPLNA-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 106.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 57331668) is 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O.

What is the InChIKey of 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is PDBQDSXSCZPLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-16-18(3-4-19-20(16)14-33-23(19)32)6-7-28-8-10-29(11-9-28)22(31)12-17-2-5-21(24-13-17)30-15-25-26-27-30/h2-5,13,15H,6-12,14H2,1H3.

What are the key properties of 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 447.50 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 57331668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).