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

C24H26N6O4 — CID 69087537

IUPAC5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H26N6O4/c1-16-19(6-7-20-21(16)14-34-24(20)33)22(31)13-28-8-10-29(11-9-28)23(32)12-17-2-4-18(5-3-17)30-15-25-26-27-30/h2-7,15,22,31H,8-14H2,1H3
InChIKeyCAOIZQQGDHVYBO-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.06
Rot. Bonds6

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

5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 69087537) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID69087537
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H26N6O4/c1-16-19(6-7-20-21(16)14-34-24(20)33)22(31)13-28-8-10-29(11-9-28)23(32)12-17-2-4-18(5-3-17)30-15-25-26-27-30/h2-7,15,22,31H,8-14H2,1H3
InChIKeyCAOIZQQGDHVYBO-UHFFFAOYSA-N
XLogP1.06
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 69087537) is 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O.
What is the InChIKey of 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is CAOIZQQGDHVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-16-19(6-7-20-21(16)14-34-24(20)33)22(31)13-28-8-10-29(11-9-28)23(32)12-17-2-4-18(5-3-17)30-15-25-26-27-30/h2-7,15,22,31H,8-14H2,1H3.
What are the key properties of 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 462.51 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).