N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide

C35H36N4O3 — CID 25069362

About N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide

N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide (PubChem CID 25069362) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
• PubChem CID: 25069362
• Molecular Formula: C35H36N4O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.28
• IUPAC Name: N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC(=O)c1ccccc1
• InChI: InChI=1S/C35H36N4O3/c1-5-37(6-2)25-18-20-29-31(22-25)42-32-23-26(38(7-3)8-4)19-21-30(32)35(29)28-17-13-12-16-27(28)34(41)39(35)36-33(40)24-14-10-9-11-15-24/h9-23H,5-8H2,1-4H3,(H,36,40)
• InChIKey: ULFMVDLWYINDFG-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide?

The IUPAC name of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide (CID 25069362) is N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide.

What is the SMILES notation for N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide?

The canonical SMILES for N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC(=O)c1ccccc1.

What is the InChIKey of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide?

The InChIKey is ULFMVDLWYINDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-5-37(6-2)25-18-20-29-31(22-25)42-32-23-26(38(7-3)8-4)19-21-30(32)35(29)28-17-13-12-16-27(28)34(41)39(35)36-33(40)24-14-10-9-11-15-24/h9-23H,5-8H2,1-4H3,(H,36,40).

What are the key properties of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide?

N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide has a molecular weight of 560.70 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide is sourced from PubChem (CID 25069362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).