ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C23H40IN5O4 — CID 110036428

About ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110036428) has the molecular formula C23H40IN5O4 and a molecular weight of 577.51 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 110036428
• Molecular Formula: C23H40IN5O4
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.21
• IUPAC Name: ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2C3CCOC3C23CCCC3)CC1.I
• InChI: InChI=1S/C23H39N5O4.HI/c1-4-31-22(30)28-12-7-16(8-13-28)25-21(24-15-18(29)27(2)3)26-19-17-9-14-32-20(17)23(19)10-5-6-11-23;/h16-17,19-20H,4-15H2,1-3H3,(H2,24,25,26);1H
• InChIKey: SSVKTSWEUZRHIL-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	2.20
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 ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110036428) is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2C3CCOC3C23CCCC3)CC1.I.

What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is SSVKTSWEUZRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O4.HI/c1-4-31-22(30)28-12-7-16(8-13-28)25-21(24-15-18(29)27(2)3)26-19-17-9-14-32-20(17)23(19)10-5-6-11-23;/h16-17,19-20H,4-15H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 577.51 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110036428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).