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

C23H39N5O4 — CID 110036429

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

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 110036429) has the molecular formula C23H39N5O4 and a molecular weight of 449.60 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.

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
• PubChem CID: 110036429
• Molecular Formula: C23H39N5O4
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.30
• 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
• SMILES: CCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2C3CCOC3C23CCCC3)CC1
• InChI: InChI=1S/C23H39N5O4/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)
• InChIKey: SWMHRUNAECGADK-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	1.58
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'}

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?

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 (CID 110036429) 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.

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?

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 is CCOC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2C3CCOC3C23CCCC3)CC1.

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?

The InChIKey is SWMHRUNAECGADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O4/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).

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?

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 1.58, 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 is sourced from PubChem (CID 110036429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).