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

C23H25N7O3 — CID 69087572

IUPAC5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1cc(-n2cnnn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1
InChIInChI=1S/C23H25N7O3/c1-16-10-19(30-15-25-26-27-30)13-24-21(16)12-22(31)29-8-6-28(7-9-29)5-4-17-2-3-20-18(11-17)14-33-23(20)32/h2-3,10-11,13,15H,4-9,12,14H2,1H3
InChIKeyWFVPTEMLCWGJFS-UHFFFAOYSA-N
MW447.50 g/mol
LogP0.97
Rot. Bonds6

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

5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087572) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID69087572
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1cc(-n2cnnn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1
InChIInChI=1S/C23H25N7O3/c1-16-10-19(30-15-25-26-27-30)13-24-21(16)12-22(31)29-8-6-28(7-9-29)5-4-17-2-3-20-18(11-17)14-33-23(20)32/h2-3,10-11,13,15H,4-9,12,14H2,1H3
InChIKeyWFVPTEMLCWGJFS-UHFFFAOYSA-N
XLogP0.97
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 50.97
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-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087572) is 5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1cc(-n2cnnn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1.
What is the InChIKey of 5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is WFVPTEMLCWGJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-16-10-19(30-15-25-26-27-30)13-24-21(16)12-22(31)29-8-6-28(7-9-29)5-4-17-2-3-20-18(11-17)14-33-23(20)32/h2-3,10-11,13,15H,4-9,12,14H2,1H3.
What are the key properties of 5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
5-[2-[4-[2-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 447.50 g/mol, XLogP of 0.97, 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-[3-methyl-5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).