2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H30N4O5 — CID 177129293

About 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 177129293) has the molecular formula C34H30N4O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 177129293
• Molecular Formula: C34H30N4O5
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2cccc(C3=CCC(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c2occc12
• InChI: InChI=1S/C34H30N4O5/c1-35-28-11-10-24(33-26(28)14-16-42-33)20-43-32-4-2-3-27(37-32)22-7-5-21(6-8-22)17-31-36-29-12-9-23(34(39)40)18-30(29)38(31)19-25-13-15-41-25/h2-4,7,9-12,14,16,18,21,25H,5-6,8,13,15,17,19-20H2,(H,39,40)/t21?,25-/m0/s1
• InChIKey: HJHZQNILRGRYGW-QBGQUKIHSA-N
• XLogP: 7.22
• TPSA: 103.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 177129293) is 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2cccc(C3=CCC(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c2occc12.

What is the InChIKey of 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is HJHZQNILRGRYGW-QBGQUKIHSA-N. The full InChI is InChI=1S/C34H30N4O5/c1-35-28-11-10-24(33-26(28)14-16-42-33)20-43-32-4-2-3-27(37-32)22-7-5-21(6-8-22)17-31-36-29-12-9-23(34(39)40)18-30(29)38(31)19-25-13-15-41-25/h2-4,7,9-12,14,16,18,21,25H,5-6,8,13,15,17,19-20H2,(H,39,40)/t21?,25-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 574.64 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 177129293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).