5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione

C42H38N4O5 — CID 166787920

About 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione

5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione (PubChem CID 166787920) has the molecular formula C42H38N4O5 and a molecular weight of 678.79 g/mol. Its IUPAC name is 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione
• PubChem CID: 166787920
• Molecular Formula: C42H38N4O5
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.28
• IUPAC Name: 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)COC)ccc1C21c2ccccc2C(=O)N1c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
• InChI: InChI=1S/C42H38N4O5/c1-5-43(6-2)28-18-21-35-37(24-28)51-38-25-29(44(7-3)26-50-4)19-22-36(38)42(35)34-16-12-11-15-32(34)41(49)46(42)30-17-20-31-33(23-30)40(48)45(39(31)47)27-13-9-8-10-14-27/h8-25H,5-7,26H2,1-4H3
• InChIKey: ZIYLDTRWGBNMJG-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione?

The IUPAC name of 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione (CID 166787920) is 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione.

What is the SMILES notation for 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione?

The canonical SMILES for 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)COC)ccc1C21c2ccccc2C(=O)N1c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O.

What is the InChIKey of 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione?

The InChIKey is ZIYLDTRWGBNMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O5/c1-5-43(6-2)28-18-21-35-37(24-28)51-38-25-29(44(7-3)26-50-4)19-22-36(38)42(35)34-16-12-11-15-32(34)41(49)46(42)30-17-20-31-33(23-30)40(48)45(39(31)47)27-13-9-8-10-14-27/h8-25H,5-7,26H2,1-4H3.

What are the key properties of 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione?

5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione has a molecular weight of 678.79 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3'-(diethylamino)-6'-[ethyl(methoxymethyl)amino]-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 166787920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).