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

C24H26N6O4 — CID 69087494

IUPAC5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
InChIInChI=1S/C24H26N6O4/c1-33-22-13-18(3-5-21(22)30-16-25-26-27-30)14-23(31)29-10-8-28(9-11-29)7-6-17-2-4-20-19(12-17)15-34-24(20)32/h2-5,12-13,16H,6-11,14-15H2,1H3
InChIKeyKLKSYHNOBPJZAD-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.27
Rot. Bonds7

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

5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087494) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID69087494
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
InChIInChI=1S/C24H26N6O4/c1-33-22-13-18(3-5-21(22)30-16-25-26-27-30)14-23(31)29-10-8-28(9-11-29)7-6-17-2-4-20-19(12-17)15-34-24(20)32/h2-5,12-13,16H,6-11,14-15H2,1H3
InChIKeyKLKSYHNOBPJZAD-UHFFFAOYSA-N
XLogP1.27
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087494) is 5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1.
What is the InChIKey of 5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is KLKSYHNOBPJZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-33-22-13-18(3-5-21(22)30-16-25-26-27-30)14-23(31)29-10-8-28(9-11-29)7-6-17-2-4-20-19(12-17)15-34-24(20)32/h2-5,12-13,16H,6-11,14-15H2,1H3.
What are the key properties of 5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 462.51 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[3-methoxy-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).