1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C22H39IN4O — CID 109405640

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109405640) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• PubChem CID: 109405640
• Molecular Formula: C22H39IN4O
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• SMILES: CC/N=C(\NC1CCN(C2CCCC2)C1)NC1C2CCOC2C12CCCC2.I
• InChI: InChI=1S/C22H38N4O.HI/c1-2-23-21(24-16-9-13-26(15-16)17-7-3-4-8-17)25-19-18-10-14-27-20(18)22(19)11-5-6-12-22;/h16-20H,2-15H2,1H3,(H2,23,24,25);1H
• InChIKey: UGRQYMPJNPXSAY-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109405640) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is CC/N=C(\NC1CCN(C2CCCC2)C1)NC1C2CCOC2C12CCCC2.I.

What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The InChIKey is UGRQYMPJNPXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-2-23-21(24-16-9-13-26(15-16)17-7-3-4-8-17)25-19-18-10-14-27-20(18)22(19)11-5-6-12-22;/h16-20H,2-15H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109405640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).