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

C30H36N4O2 — CID 71306606

IUPAC2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCN
InChIInChI=1S/C30H36N4O2/c1-5-32(6-2)21-13-15-25-27(19-21)36-28-20-22(33(7-3)8-4)14-16-26(28)30(25)24-12-10-9-11-23(24)29(35)34(30)18-17-31/h9-16,19-20H,5-8,17-18,31H2,1-4H3
InChIKeyHSABBFJVLMEXKT-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.19
Rot. Bonds8

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

2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 71306606) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID71306606
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCN
InChIInChI=1S/C30H36N4O2/c1-5-32(6-2)21-13-15-25-27(19-21)36-28-20-22(33(7-3)8-4)14-16-26(28)30(25)24-12-10-9-11-23(24)29(35)34(30)18-17-31/h9-16,19-20H,5-8,17-18,31H2,1-4H3
InChIKeyHSABBFJVLMEXKT-UHFFFAOYSA-N
XLogP5.19
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 71306606) is 2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCN.
What is the InChIKey of 2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is HSABBFJVLMEXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-5-32(6-2)21-13-15-25-27(19-21)36-28-20-22(33(7-3)8-4)14-16-26(28)30(25)24-12-10-9-11-23(24)29(35)34(30)18-17-31/h9-16,19-20H,5-8,17-18,31H2,1-4H3.
What are the key properties of 2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 484.64 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 71306606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).