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

C31H37N3O2 — CID 58338874

IUPAC3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCCN1C(=O)c2ccccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12
InChIInChI=1S/C31H37N3O2/c1-6-19-34-30(35)24-13-11-12-14-25(24)31(34)26-17-15-22(32(7-2)8-3)20-28(26)36-29-21-23(16-18-27(29)31)33(9-4)10-5/h11-18,20-21H,6-10,19H2,1-5H3
InChIKeyWWUQUMFYNGUBOM-UHFFFAOYSA-N
MW483.66 g/mol
LogP6.64
Rot. Bonds8

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

3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 58338874) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID58338874
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCCN1C(=O)c2ccccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12
InChIInChI=1S/C31H37N3O2/c1-6-19-34-30(35)24-13-11-12-14-25(24)31(34)26-17-15-22(32(7-2)8-3)20-28(26)36-29-21-23(16-18-27(29)31)33(9-4)10-5/h11-18,20-21H,6-10,19H2,1-5H3
InChIKeyWWUQUMFYNGUBOM-UHFFFAOYSA-N
XLogP6.64
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one (CID 58338874) is 3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one is CCCN1C(=O)c2ccccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12.
What is the InChIKey of 3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is WWUQUMFYNGUBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-6-19-34-30(35)24-13-11-12-14-25(24)31(34)26-17-15-22(32(7-2)8-3)20-28(26)36-29-21-23(16-18-27(29)31)33(9-4)10-5/h11-18,20-21H,6-10,19H2,1-5H3.
What are the key properties of 3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 483.66 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)-2-propylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 58338874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).