6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione

C32H28N2O3 — CID 164793560

About 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione

6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 164793560) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 164793560
• Molecular Formula: C32H28N2O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.21
• IUPAC Name: 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1c1cc2ccc1CCc1ccc(cc1)CC2
• InChI: InChI=1S/C32H28N2O3/c35-31-26-3-1-2-25-28(33-16-18-37-19-17-33)15-14-27(30(25)26)32(36)34(31)29-20-23-9-8-21-4-6-22(7-5-21)10-12-24(29)13-11-23/h1-7,11,13-15,20H,8-10,12,16-19H2
• InChIKey: JENNMCIIMXIGPL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione (CID 164793560) is 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1c1cc2ccc1CCc1ccc(cc1)CC2.

What is the InChIKey of 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione?

The InChIKey is JENNMCIIMXIGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c35-31-26-3-1-2-25-28(33-16-18-37-19-17-33)15-14-27(30(25)26)32(36)34(31)29-20-23-9-8-21-4-6-22(7-5-21)10-12-24(29)13-11-23/h1-7,11,13-15,20H,8-10,12,16-19H2.

What are the key properties of 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione?

6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 488.59 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 164793560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).