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

C24H26N6O4 — CID 69087537

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

5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 69087537) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 69087537
• Molecular Formula: C24H26N6O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.20
• IUPAC Name: 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• SMILES: Cc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
• InChI: InChI=1S/C24H26N6O4/c1-16-19(6-7-20-21(16)14-34-24(20)33)22(31)13-28-8-10-29(11-9-28)23(32)12-17-2-4-18(5-3-17)30-15-25-26-27-30/h2-7,15,22,31H,8-14H2,1H3
• InChIKey: CAOIZQQGDHVYBO-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 69087537) is 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

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

The canonical SMILES for 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O.

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

The InChIKey is CAOIZQQGDHVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-16-19(6-7-20-21(16)14-34-24(20)33)22(31)13-28-8-10-29(11-9-28)23(32)12-17-2-4-18(5-3-17)30-15-25-26-27-30/h2-7,15,22,31H,8-14H2,1H3.

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

5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 462.51 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).