methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

C26H31N5O3 — CID 78150215

About methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 78150215) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 78150215
• Molecular Formula: C26H31N5O3
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.24
• IUPAC Name: methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CC3CC(C(C)C)C(CNC(=O)c4cnccn4)C=C3C)[nH]c2c1
• InChI: InChI=1S/C26H31N5O3/c1-15(2)20-10-18(12-24-30-21-6-5-17(26(33)34-4)11-22(21)31-24)16(3)9-19(20)13-29-25(32)23-14-27-7-8-28-23/h5-9,11,14-15,18-20H,10,12-13H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: VFGWHNWGMKSFFE-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
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 methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate (CID 78150215) is methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CC3CC(C(C)C)C(CNC(=O)c4cnccn4)C=C3C)[nH]c2c1.

What is the InChIKey of methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

The InChIKey is VFGWHNWGMKSFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-15(2)20-10-18(12-24-30-21-6-5-17(26(33)34-4)11-22(21)31-24)16(3)9-19(20)13-29-25(32)23-14-27-7-8-28-23/h5-9,11,14-15,18-20H,10,12-13H2,1-4H3,(H,29,32)(H,30,31).

What are the key properties of methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate?

methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 78150215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).