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

C25H28N6O3 — CID 69087441

IUPAC4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C25H28N6O3/c1-17(21-7-8-22-23(18(21)2)15-34-25(22)33)14-29-9-11-30(12-10-29)24(32)13-19-3-5-20(6-4-19)31-16-26-27-28-31/h3-8,16-17H,9-15H2,1-2H3
InChIKeyHCXHOHXXESMNJW-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.13
Rot. Bonds6

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

4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 69087441) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
PubChem CID69087441
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C25H28N6O3/c1-17(21-7-8-22-23(18(21)2)15-34-25(22)33)14-29-9-11-30(12-10-29)24(32)13-19-3-5-20(6-4-19)31-16-26-27-28-31/h3-8,16-17H,9-15H2,1-2H3
InChIKeyHCXHOHXXESMNJW-UHFFFAOYSA-N
XLogP2.13
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one (CID 69087441) is 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one is Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is HCXHOHXXESMNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-17(21-7-8-22-23(18(21)2)15-34-25(22)33)14-29-9-11-30(12-10-29)24(32)13-19-3-5-20(6-4-19)31-16-26-27-28-31/h3-8,16-17H,9-15H2,1-2H3.
What are the key properties of 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 460.54 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).