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

C24H27N7O3 — CID 69087469

IUPAC4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1cc(-n2cnnn2)ncc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIInChI=1S/C24H27N7O3/c1-16-11-22(31-15-26-27-28-31)25-13-19(16)12-23(32)30-9-7-29(8-10-30)6-5-18-3-4-20-21(17(18)2)14-34-24(20)33/h3-4,11,13,15H,5-10,12,14H2,1-2H3
InChIKeyZDJAHPMWNYHRRX-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.27
Rot. Bonds6

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

4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087469) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-[4-methyl-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-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID69087469
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1cc(-n2cnnn2)ncc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIInChI=1S/C24H27N7O3/c1-16-11-22(31-15-26-27-28-31)25-13-19(16)12-23(32)30-9-7-29(8-10-30)6-5-18-3-4-20-21(17(18)2)14-34-24(20)33/h3-4,11,13,15H,5-10,12,14H2,1-2H3
InChIKeyZDJAHPMWNYHRRX-UHFFFAOYSA-N
XLogP1.27
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.27
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-[4-methyl-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-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087469) is 4-methyl-5-[2-[4-[2-[4-methyl-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-[4-methyl-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-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1cc(-n2cnnn2)ncc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1.
What is the InChIKey of 4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is ZDJAHPMWNYHRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-16-11-22(31-15-26-27-28-31)25-13-19(16)12-23(32)30-9-7-29(8-10-30)6-5-18-3-4-20-21(17(18)2)14-34-24(20)33/h3-4,11,13,15H,5-10,12,14H2,1-2H3.
What are the key properties of 4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 461.53 g/mol, XLogP of 1.27, 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-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).