8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C25H26N2O6 — CID 164622885

IUPAC8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=C(C1CCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C25H26N2O6/c28-17-6-4-15(5-7-17)22-13-21(31)23-20(30)12-19(29)18(24(23)33-22)14-26-8-10-27(11-9-26)25(32)16-2-1-3-16/h4-7,12-13,16,28-30H,1-3,8-11,14H2
InChIKeyKGAOIFSCMDMSDI-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.02
Rot. Bonds4

About 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 164622885) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID164622885
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=C(C1CCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C25H26N2O6/c28-17-6-4-15(5-7-17)22-13-21(31)23-20(30)12-19(29)18(24(23)33-22)14-26-8-10-27(11-9-26)25(32)16-2-1-3-16/h4-7,12-13,16,28-30H,1-3,8-11,14H2
InChIKeyKGAOIFSCMDMSDI-UHFFFAOYSA-N
XLogP3.02
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 164622885) is 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is O=C(C1CCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1.
What is the InChIKey of 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is KGAOIFSCMDMSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c28-17-6-4-15(5-7-17)22-13-21(31)23-20(30)12-19(29)18(24(23)33-22)14-26-8-10-27(11-9-26)25(32)16-2-1-3-16/h4-7,12-13,16,28-30H,1-3,8-11,14H2.
What are the key properties of 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 450.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 164622885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).