ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C25H39N5O3 — CID 171092638

About ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171092638) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171092638
• Molecular Formula: C25H39N5O3
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.31
• IUPAC Name: ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CCC(N3CCN(c4cccnc4N4CCC(OC)CC4)CC3)C2)C1
• InChI: InChI=1S/C25H39N5O3/c1-3-33-24(31)30-18-25(19-30)9-6-20(17-25)27-13-15-28(16-14-27)22-5-4-10-26-23(22)29-11-7-21(32-2)8-12-29/h4-5,10,20-21H,3,6-9,11-19H2,1-2H3
• InChIKey: AOUULAZTDDUSCA-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 61.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171092638) is ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CCC(N3CCN(c4cccnc4N4CCC(OC)CC4)CC3)C2)C1.

What is the InChIKey of ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is AOUULAZTDDUSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-3-33-24(31)30-18-25(19-30)9-6-20(17-25)27-13-15-28(16-14-27)22-5-4-10-26-23(22)29-11-7-21(32-2)8-12-29/h4-5,10,20-21H,3,6-9,11-19H2,1-2H3.

What are the key properties of ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171092638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).