4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide

C21H31IN4O3 — CID 109401348

About 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109401348) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109401348
• Molecular Formula: C21H31IN4O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.14
• IUPAC Name: 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C21H30N4O3.HI/c1-22-20(23-17-15-6-14-28-18(15)21(17)7-2-3-8-21)25-11-9-24(10-12-25)19(26)16-5-4-13-27-16;/h4-5,13,15,17-18H,2-3,6-12,14H2,1H3,(H,22,23);1H
• InChIKey: CVQWRJZFTSMEPF-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
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 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (CID 109401348) is 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is CVQWRJZFTSMEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-22-20(23-17-15-6-14-28-18(15)21(17)7-2-3-8-21)25-11-9-24(10-12-25)19(26)16-5-4-13-27-16;/h4-5,13,15,17-18H,2-3,6-12,14H2,1H3,(H,22,23);1H.

What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?

4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109401348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).