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

C23H27N7O4 — CID 71557672

IUPAC5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCN(C[C@@H](O)c3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIInChI=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+/m1/s1
InChIKeyXGNDJHHAVURDLD-RTWAWAEBSA-N
MW465.51 g/mol
LogP0.42
Rot. Bonds7

About 5-[(1R)-1-hydroxy-2-[4-[(2S)-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-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557672) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71557672
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCN(C[C@@H](O)c3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIInChI=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+/m1/s1
InChIKeyXGNDJHHAVURDLD-RTWAWAEBSA-N
XLogP0.42
TPSA129.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[4-[(2S)-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-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557672) is 5-[(1R)-1-hydroxy-2-[4-[(2S)-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-[(2S)-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-[(2S)-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-[(2S)-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-RTWAWAEBSA-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+/m1/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[4-[(2S)-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-[(2S)-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-[(2S)-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 71557672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).