6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H37N3O6 — CID 5067348

About 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5067348) has the molecular formula C39H37N3O6 and a molecular weight of 643.74 g/mol. Its IUPAC name is 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5067348
• Molecular Formula: C39H37N3O6
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.27
• IUPAC Name: 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3C3=COc4ccc(O)cc4C3)C2C1=O
• InChI: InChI=1S/C39H37N3O6/c1-3-17-41-35(44)29-15-14-28-30(33(29)37(41)46)20-31-36(45)42(40-26-11-9-22(2)10-12-26)38(47)39(31,25-7-5-4-6-8-25)34(28)24-18-23-19-27(43)13-16-32(23)48-21-24/h4-14,16,19,21,29-31,33-34,40,43H,3,15,17-18,20H2,1-2H3
• InChIKey: YYPSFOJDTUEYLB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5067348) is 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3C3=COc4ccc(O)cc4C3)C2C1=O.

What is the InChIKey of 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is YYPSFOJDTUEYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O6/c1-3-17-41-35(44)29-15-14-28-30(33(29)37(41)46)20-31-36(45)42(40-26-11-9-22(2)10-12-26)38(47)39(31,25-7-5-4-6-8-25)34(28)24-18-23-19-27(43)13-16-32(23)48-21-24/h4-14,16,19,21,29-31,33-34,40,43H,3,15,17-18,20H2,1-2H3.

What are the key properties of 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 643.74 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5067348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).