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

C23H25N7O4 — CID 69087546

IUPAC5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H25N7O4/c1-15-17(3-4-18-19(15)13-34-23(18)33)20(31)12-28-6-8-29(9-7-28)22(32)10-16-2-5-21(24-11-16)30-14-25-26-27-30/h2-5,11,14,20,31H,6-10,12-13H2,1H3
InChIKeyOTADWVZGHJXVRK-UHFFFAOYSA-N
MW463.50 g/mol
LogP0.46
Rot. Bonds6

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

5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 69087546) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID69087546
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H25N7O4/c1-15-17(3-4-18-19(15)13-34-23(18)33)20(31)12-28-6-8-29(9-7-28)22(32)10-16-2-5-21(24-11-16)30-14-25-26-27-30/h2-5,11,14,20,31H,6-10,12-13H2,1H3
InChIKeyOTADWVZGHJXVRK-UHFFFAOYSA-N
XLogP0.46
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 69087546) is 5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O.
What is the InChIKey of 5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is OTADWVZGHJXVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-15-17(3-4-18-19(15)13-34-23(18)33)20(31)12-28-6-8-29(9-7-28)22(32)10-16-2-5-21(24-11-16)30-14-25-26-27-30/h2-5,11,14,20,31H,6-10,12-13H2,1H3.
What are the key properties of 5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 463.50 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).