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

C25H28N6O3 — CID 69087441

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

4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 69087441) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
• PubChem CID: 69087441
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
• SMILES: Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
• InChI: InChI=1S/C25H28N6O3/c1-17(21-7-8-22-23(18(21)2)15-34-25(22)33)14-29-9-11-30(12-10-29)24(32)13-19-3-5-20(6-4-19)31-16-26-27-28-31/h3-8,16-17H,9-15H2,1-2H3
• InChIKey: HCXHOHXXESMNJW-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one (CID 69087441) is 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one.

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

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

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

The InChIKey is HCXHOHXXESMNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-17(21-7-8-22-23(18(21)2)15-34-25(22)33)14-29-9-11-30(12-10-29)24(32)13-19-3-5-20(6-4-19)31-16-26-27-28-31/h3-8,16-17H,9-15H2,1-2H3.

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

4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 460.54 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).