2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide

C33H28N6O2 — CID 171770140

About 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide

2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 171770140) has the molecular formula C33H28N6O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 171770140
• Molecular Formula: C33H28N6O2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.23
• IUPAC Name: 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ccc2c(ccc3ccccc32)n1)c1coc(CCNCCc2nc3c(ccc4ccccc43)[nH]2)n1
• InChI: InChI=1S/C33H28N6O2/c40-33(35-19-23-11-12-26-24-7-3-1-5-21(24)9-13-27(26)36-23)29-20-41-31(38-29)16-18-34-17-15-30-37-28-14-10-22-6-2-4-8-25(22)32(28)39-30/h1-14,20,34H,15-19H2,(H,35,40)(H,37,39)
• InChIKey: FKXVTWONWNVNED-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 108.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 171770140) is 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCc1ccc2c(ccc3ccccc32)n1)c1coc(CCNCCc2nc3c(ccc4ccccc43)[nH]2)n1.

What is the InChIKey of 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is FKXVTWONWNVNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O2/c40-33(35-19-23-11-12-26-24-7-3-1-5-21(24)9-13-27(26)36-23)29-20-41-31(38-29)16-18-34-17-15-30-37-28-14-10-22-6-2-4-8-25(22)32(28)39-30/h1-14,20,34H,15-19H2,(H,35,40)(H,37,39).

What are the key properties of 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide?

2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-(benzo[f]quinolin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171770140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).