2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

C20H33IN6O — CID 109395482

About 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (PubChem CID 109395482) has the molecular formula C20H33IN6O and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
• PubChem CID: 109395482
• Molecular Formula: C20H33IN6O
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
• SMILES: C/N=C(\NC1CCCN(c2cnn(C)c2)C1)NC1C2CCOC2C12CCC2.I
• InChI: InChI=1S/C20H32N6O.HI/c1-21-19(24-17-16-6-10-27-18(16)20(17)7-4-8-20)23-14-5-3-9-26(12-14)15-11-22-25(2)13-15;/h11,13-14,16-18H,3-10,12H2,1-2H3,(H2,21,23,24);1H
• InChIKey: SNANJECPLALEOQ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (CID 109395482) is 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is C/N=C(\NC1CCCN(c2cnn(C)c2)C1)NC1C2CCOC2C12CCC2.I.

What is the InChIKey of 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?

The InChIKey is SNANJECPLALEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O.HI/c1-21-19(24-17-16-6-10-27-18(16)20(17)7-4-8-20)23-14-5-3-9-26(12-14)15-11-22-25(2)13-15;/h11,13-14,16-18H,3-10,12H2,1-2H3,(H2,21,23,24);1H.

What are the key properties of 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?

2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109395482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).