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

C23H27N7O4 — CID 71557521

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

5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557521) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 71557521
• Molecular Formula: C23H27N7O4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.21
• IUPAC Name: 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• SMILES: Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
• InChI: InChI=1S/C23H27N7O4/c1-15-17(3-4-18-19(15)13-34-23(18)33)21(32)12-29-8-6-28(7-9-29)11-20(31)16-2-5-22(24-10-16)30-14-25-26-27-30/h2-5,10,14,20-21,31-32H,6-9,11-13H2,1H3/t20-,21-/m0/s1
• InChIKey: XGNDJHHAVURDLD-SFTDATJTSA-N
• XLogP: 0.42
• TPSA: 129.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557521) is 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

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

The canonical SMILES for 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O.

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

The InChIKey is XGNDJHHAVURDLD-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-15-17(3-4-18-19(15)13-34-23(18)33)21(32)12-29-8-6-28(7-9-29)11-20(31)16-2-5-22(24-10-16)30-14-25-26-27-30/h2-5,10,14,20-21,31-32H,6-9,11-13H2,1H3/t20-,21-/m0/s1.

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

5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 465.51 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).