3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C25H22N2O5 — CID 19609090

IUPAC3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3CN2CCNCC2)c2ccccc21
InChIInChI=1S/C25H22N2O5/c28-15-5-6-19-22(13-15)31-23-17(14-27-11-9-26-10-12-27)21(29)8-7-20(23)25(19)18-4-2-1-3-16(18)24(30)32-25/h1-8,13,26,28-29H,9-12,14H2
InChIKeyMBKLLEZRKJBRGT-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.07
Rot. Bonds2

About 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 19609090) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID19609090
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3CN2CCNCC2)c2ccccc21
InChIInChI=1S/C25H22N2O5/c28-15-5-6-19-22(13-15)31-23-17(14-27-11-9-26-10-12-27)21(29)8-7-20(23)25(19)18-4-2-1-3-16(18)24(30)32-25/h1-8,13,26,28-29H,9-12,14H2
InChIKeyMBKLLEZRKJBRGT-UHFFFAOYSA-N
XLogP3.07
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.07
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 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 19609090) is 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3CN2CCNCC2)c2ccccc21.
What is the InChIKey of 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is MBKLLEZRKJBRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c28-15-5-6-19-22(13-15)31-23-17(14-27-11-9-26-10-12-27)21(29)8-7-20(23)25(19)18-4-2-1-3-16(18)24(30)32-25/h1-8,13,26,28-29H,9-12,14H2.
What are the key properties of 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 430.46 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 19609090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).