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

C23H25N7O3 — CID 57331668

IUPAC4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H25N7O3/c1-16-18(3-4-19-20(16)14-33-23(19)32)6-7-28-8-10-29(11-9-28)22(31)12-17-2-5-21(24-13-17)30-15-25-26-27-30/h2-5,13,15H,6-12,14H2,1H3
InChIKeyPDBQDSXSCZPLNA-UHFFFAOYSA-N
MW447.50 g/mol
LogP0.97
Rot. Bonds6

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

4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 57331668) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID57331668
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H25N7O3/c1-16-18(3-4-19-20(16)14-33-23(19)32)6-7-28-8-10-29(11-9-28)22(31)12-17-2-5-21(24-13-17)30-15-25-26-27-30/h2-5,13,15H,6-12,14H2,1H3
InChIKeyPDBQDSXSCZPLNA-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 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 57331668) is 4-methyl-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 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is PDBQDSXSCZPLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-16-18(3-4-19-20(16)14-33-23(19)32)6-7-28-8-10-29(11-9-28)22(31)12-17-2-5-21(24-13-17)30-15-25-26-27-30/h2-5,13,15H,6-12,14H2,1H3.
What are the key properties of 4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-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 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 4-methyl-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 57331668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).