3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one

C28H31N3O3 — CID 58502767

IUPAC3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1O
InChIInChI=1S/C28H31N3O3/c1-5-29(6-2)19-13-15-23-25(17-19)34-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(32)31(28)33/h9-18,33H,5-8H2,1-4H3
InChIKeyUQRQMIDHMQTDCG-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.62
Rot. Bonds6

About 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 58502767) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID58502767
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1O
InChIInChI=1S/C28H31N3O3/c1-5-29(6-2)19-13-15-23-25(17-19)34-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(32)31(28)33/h9-18,33H,5-8H2,1-4H3
InChIKeyUQRQMIDHMQTDCG-UHFFFAOYSA-N
XLogP5.62
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one (CID 58502767) is 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1O.
What is the InChIKey of 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is UQRQMIDHMQTDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-5-29(6-2)19-13-15-23-25(17-19)34-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(32)31(28)33/h9-18,33H,5-8H2,1-4H3.
What are the key properties of 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 457.57 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)-2-hydroxyspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 58502767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).