2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C22H35IN4OS — CID 109401040

About 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109401040) has the molecular formula C22H35IN4OS and a molecular weight of 530.52 g/mol. Its IUPAC name is 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• PubChem CID: 109401040
• Molecular Formula: C22H35IN4OS
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.16
• IUPAC Name: 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(c1cccs1)N1CCCC1)NC1C2CCOC2C12CCCC2.I
• InChI: InChI=1S/C22H34N4OS.HI/c1-23-21(24-15-17(18-7-6-14-28-18)26-11-4-5-12-26)25-19-16-8-13-27-20(16)22(19)9-2-3-10-22;/h6-7,14,16-17,19-20H,2-5,8-13,15H2,1H3,(H2,23,24,25);1H
• InChIKey: IFTSUCHHTNUMQJ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109401040) is 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is C/N=C(\NCC(c1cccs1)N1CCCC1)NC1C2CCOC2C12CCCC2.I.

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

The InChIKey is IFTSUCHHTNUMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS.HI/c1-23-21(24-15-17(18-7-6-14-28-18)26-11-4-5-12-26)25-19-16-8-13-27-20(16)22(19)9-2-3-10-22;/h6-7,14,16-17,19-20H,2-5,8-13,15H2,1H3,(H2,23,24,25);1H.

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

2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 530.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109401040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).