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

C28H32N4O2 — CID 4205033

IUPAC2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1N
InChIInChI=1S/C28H32N4O2/c1-5-30(6-2)19-13-15-23-25(17-19)34-26-18-20(31(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(33)32(28)29/h9-18H,5-8,29H2,1-4H3
InChIKeyWTDHTIVYKKLOTC-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.11
Rot. Bonds6

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

2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 4205033) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID4205033
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1N
InChIInChI=1S/C28H32N4O2/c1-5-30(6-2)19-13-15-23-25(17-19)34-26-18-20(31(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(33)32(28)29/h9-18H,5-8,29H2,1-4H3
InChIKeyWTDHTIVYKKLOTC-UHFFFAOYSA-N
XLogP5.11
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.11
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': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 4205033) is 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1N.
What is the InChIKey of 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is WTDHTIVYKKLOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-5-30(6-2)19-13-15-23-25(17-19)34-26-18-20(31(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(33)32(28)29/h9-18H,5-8,29H2,1-4H3.
What are the key properties of 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 456.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 4205033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).