N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C23H26N4O4 — CID 46958006

About N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 46958006) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

• Compound Name: N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• PubChem CID: 46958006
• Molecular Formula: C23H26N4O4
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.20
• IUPAC Name: N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• SMILES: CCn1cnc2cc(NC(=O)C3C4C=CC5(CN(CC6CCCO6)C(=O)C35)O4)ccc21
• InChI: InChI=1S/C23H26N4O4/c1-2-26-13-24-16-10-14(5-6-17(16)26)25-21(28)19-18-7-8-23(31-18)12-27(22(29)20(19)23)11-15-4-3-9-30-15/h5-8,10,13,15,18-20H,2-4,9,11-12H2,1H3,(H,25,28)
• InChIKey: FZXJPTGCHURKOH-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 46958006) is N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCn1cnc2cc(NC(=O)C3C4C=CC5(CN(CC6CCCO6)C(=O)C35)O4)ccc21.

What is the InChIKey of N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is FZXJPTGCHURKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-26-13-24-16-10-14(5-6-17(16)26)25-21(28)19-18-7-8-23(31-18)12-27(22(29)20(19)23)11-15-4-3-9-30-15/h5-8,10,13,15,18-20H,2-4,9,11-12H2,1H3,(H,25,28).

What are the key properties of N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-ethylbenzimidazol-5-yl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 46958006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).