1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione

C27H28N2O6 — CID 90395251

IUPAC1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione
SMILESCOc1ccc(COc2ccc(CN3CCNC(=O)C3=O)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N2O6/c1-32-22-8-3-19(4-9-22)17-34-24-12-7-21(16-29-14-13-28-26(30)27(29)31)15-25(24)35-18-20-5-10-23(33-2)11-6-20/h3-12,15H,13-14,16-18H2,1-2H3,(H,28,30)
InChIKeyASKPSUYFAPDQEL-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.32
Rot. Bonds10

About 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione

1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione (PubChem CID 90395251) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione
PubChem CID90395251
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione
SMILESCOc1ccc(COc2ccc(CN3CCNC(=O)C3=O)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28N2O6/c1-32-22-8-3-19(4-9-22)17-34-24-12-7-21(16-29-14-13-28-26(30)27(29)31)15-25(24)35-18-20-5-10-23(33-2)11-6-20/h3-12,15H,13-14,16-18H2,1-2H3,(H,28,30)
InChIKeyASKPSUYFAPDQEL-UHFFFAOYSA-N
XLogP3.32
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione (CID 90395251) is 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione is COc1ccc(COc2ccc(CN3CCNC(=O)C3=O)cc2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione?
The InChIKey is ASKPSUYFAPDQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-32-22-8-3-19(4-9-22)17-34-24-12-7-21(16-29-14-13-28-26(30)27(29)31)15-25(24)35-18-20-5-10-23(33-2)11-6-20/h3-12,15H,13-14,16-18H2,1-2H3,(H,28,30).
What are the key properties of 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione?
1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione has a molecular weight of 476.53 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 90395251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).