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

C22H24N8O3 — CID 69087451

IUPAC4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)Cc3cnc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C22H24N8O3/c1-15-16(2-3-18-19(15)13-33-22(18)32)4-5-28-6-8-29(9-7-28)21(31)10-17-11-24-20(12-23-17)30-14-25-26-27-30/h2-3,11-12,14H,4-10,13H2,1H3
InChIKeyKQKGZDNRWOXOMB-UHFFFAOYSA-N
MW448.49 g/mol
LogP0.36
Rot. Bonds6

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

4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087451) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID69087451
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)Cc3cnc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C22H24N8O3/c1-15-16(2-3-18-19(15)13-33-22(18)32)4-5-28-6-8-29(9-7-28)21(31)10-17-11-24-20(12-23-17)30-14-25-26-27-30/h2-3,11-12,14H,4-10,13H2,1H3
InChIKeyKQKGZDNRWOXOMB-UHFFFAOYSA-N
XLogP0.36
TPSA119.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087451) is 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCN(C(=O)Cc3cnc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is KQKGZDNRWOXOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-15-16(2-3-18-19(15)13-33-22(18)32)4-5-28-6-8-29(9-7-28)21(31)10-17-11-24-20(12-23-17)30-14-25-26-27-30/h2-3,11-12,14H,4-10,13H2,1H3.
What are the key properties of 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 448.49 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[4-[2-[5-(tetrazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).