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

C22H23N7O3 — CID 69087454

IUPAC5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21
InChIInChI=1S/C22H23N7O3/c30-21(12-17-2-4-20(23-13-17)29-15-24-25-26-29)28-9-7-27(8-10-28)6-5-16-1-3-19-18(11-16)14-32-22(19)31/h1-4,11,13,15H,5-10,12,14H2
InChIKeyDSTPQJIKZPOBFY-UHFFFAOYSA-N
MW433.47 g/mol
LogP0.66
Rot. Bonds6

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

5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087454) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID69087454
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21
InChIInChI=1S/C22H23N7O3/c30-21(12-17-2-4-20(23-13-17)29-15-24-25-26-29)28-9-7-27(8-10-28)6-5-16-1-3-19-18(11-16)14-32-22(19)31/h1-4,11,13,15H,5-10,12,14H2
InChIKeyDSTPQJIKZPOBFY-UHFFFAOYSA-N
XLogP0.66
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087454) is 5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21.
What is the InChIKey of 5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is DSTPQJIKZPOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c30-21(12-17-2-4-20(23-13-17)29-15-24-25-26-29)28-9-7-27(8-10-28)6-5-16-1-3-19-18(11-16)14-32-22(19)31/h1-4,11,13,15H,5-10,12,14H2.
What are the key properties of 5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 433.47 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).