6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione

C31H32N4O3 — CID 155806246

About 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione

6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 155806246) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 155806246
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(-c4ccc5ncn(C6CCCCC6)c5c4)ccc(c23)C(=O)N1CCN1CCOCC1
• InChI: InChI=1S/C31H32N4O3/c36-30-25-8-4-7-24-23(21-9-12-27-28(19-21)35(20-32-27)22-5-2-1-3-6-22)10-11-26(29(24)25)31(37)34(30)14-13-33-15-17-38-18-16-33/h4,7-12,19-20,22H,1-3,5-6,13-18H2
• InChIKey: FTQREAPNIICEFK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione (CID 155806246) is 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-c4ccc5ncn(C6CCCCC6)c5c4)ccc(c23)C(=O)N1CCN1CCOCC1.

What is the InChIKey of 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione?

The InChIKey is FTQREAPNIICEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c36-30-25-8-4-7-24-23(21-9-12-27-28(19-21)35(20-32-27)22-5-2-1-3-6-22)10-11-26(29(24)25)31(37)34(30)14-13-33-15-17-38-18-16-33/h4,7-12,19-20,22H,1-3,5-6,13-18H2.

What are the key properties of 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione?

6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 508.62 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155806246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).