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

C24H26N6O3 — CID 57331210

IUPAC6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1cc2c(cc1CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)COC2=O
InChIInChI=1S/C24H26N6O3/c1-17-12-22-20(15-33-24(22)32)14-19(17)6-7-28-8-10-29(11-9-28)23(31)13-18-2-4-21(5-3-18)30-16-25-26-27-30/h2-5,12,14,16H,6-11,13,15H2,1H3
InChIKeyFJTOUAJFSJNWIC-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.57
Rot. Bonds6

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

6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 57331210) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID57331210
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1cc2c(cc1CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)COC2=O
InChIInChI=1S/C24H26N6O3/c1-17-12-22-20(15-33-24(22)32)14-19(17)6-7-28-8-10-29(11-9-28)23(31)13-18-2-4-21(5-3-18)30-16-25-26-27-30/h2-5,12,14,16H,6-11,13,15H2,1H3
InChIKeyFJTOUAJFSJNWIC-UHFFFAOYSA-N
XLogP1.57
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 57331210) is 6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1cc2c(cc1CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)COC2=O.
What is the InChIKey of 6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is FJTOUAJFSJNWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-17-12-22-20(15-33-24(22)32)14-19(17)6-7-28-8-10-29(11-9-28)23(31)13-18-2-4-21(5-3-18)30-16-25-26-27-30/h2-5,12,14,16H,6-11,13,15H2,1H3.
What are the key properties of 6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 446.51 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 57331210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).