N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide

C20H36IN5O2 — CID 109405126

About N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide

N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide (PubChem CID 109405126) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide
• PubChem CID: 109405126
• Molecular Formula: C20H36IN5O2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide
• SMILES: C/N=C(\NC1CCN(CC(=O)NC)CC1)NC1C2CCOC2C12CCCC2.I
• InChI: InChI=1S/C20H35N5O2.HI/c1-21-16(26)13-25-10-5-14(6-11-25)23-19(22-2)24-17-15-7-12-27-18(15)20(17)8-3-4-9-20;/h14-15,17-18H,3-13H2,1-2H3,(H,21,26)(H2,22,23,24);1H
• InChIKey: QOAIKGSIMKWQGT-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
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 N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide?

The IUPAC name of N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide (CID 109405126) is N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide.

What is the SMILES notation for N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide?

The canonical SMILES for N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide is C/N=C(\NC1CCN(CC(=O)NC)CC1)NC1C2CCOC2C12CCCC2.I.

What is the InChIKey of N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide?

The InChIKey is QOAIKGSIMKWQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-21-16(26)13-25-10-5-14(6-11-25)23-19(22-2)24-17-15-7-12-27-18(15)20(17)8-3-4-9-20;/h14-15,17-18H,3-13H2,1-2H3,(H,21,26)(H2,22,23,24);1H.

What are the key properties of N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide?

N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide is sourced from PubChem (CID 109405126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).