(1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate

C33H28N6O7 — CID 138630780

About (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate

(1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 138630780) has the molecular formula C33H28N6O7 and a molecular weight of 620.62 g/mol. Its IUPAC name is (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 138630780
• Molecular Formula: C33H28N6O7
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.20
• IUPAC Name: (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OCOC(=O)NCc3ccn(C)c3)c2n1Cc1ccc(-c2cc#ccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C33H28N6O7/c1-3-43-31-35-27-10-6-9-26(30(40)44-20-45-32(41)34-17-22-15-16-38(2)18-22)28(27)39(31)19-21-11-13-23(14-12-21)24-7-4-5-8-25(24)29-36-33(42)46-37-29/h6-16,18H,3,17,19-20H2,1-2H3,(H,34,41)(H,36,37,42)
• InChIKey: JZDHGFASSAXOAL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 155.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate (CID 138630780) is (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCOC(=O)NCc3ccn(C)c3)c2n1Cc1ccc(-c2cc#ccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is JZDHGFASSAXOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O7/c1-3-43-31-35-27-10-6-9-26(30(40)44-20-45-32(41)34-17-22-15-16-38(2)18-22)28(27)39(31)19-21-11-13-23(14-12-21)24-7-4-5-8-25(24)29-36-33(42)46-37-29/h6-16,18H,3,17,19-20H2,1-2H3,(H,34,41)(H,36,37,42).

What are the key properties of (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate?

(1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 620.62 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 138630780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).