1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C27H33N7O3 — CID 20690710

About 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 20690710) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

• Compound Name: 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
• PubChem CID: 20690710
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3cccc(N)n3)ccc2o1
• InChI: InChI=1S/C27H33N7O3/c1-18-15-19-16-20(10-11-22(19)37-18)29-27(32-24-9-6-8-23(28)31-24)30-21-7-2-3-14-34(26(21)36)17-25(35)33-12-4-5-13-33/h6,8-11,15-16,21H,2-5,7,12-14,17H2,1H3,(H4,28,29,30,31,32)
• InChIKey: SVZSXGWKXXTHOC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 129.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?

The IUPAC name of 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 20690710) is 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

What is the SMILES notation for 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?

The canonical SMILES for 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3cccc(N)n3)ccc2o1.

What is the InChIKey of 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?

The InChIKey is SVZSXGWKXXTHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-18-15-19-16-20(10-11-22(19)37-18)29-27(32-24-9-6-8-23(28)31-24)30-21-7-2-3-14-34(26(21)36)17-25(35)33-12-4-5-13-33/h6,8-11,15-16,21H,2-5,7,12-14,17H2,1H3,(H4,28,29,30,31,32).

What are the key properties of 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?

1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 503.61 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 20690710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).