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

C27H36N4O2 — CID 171850104

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

ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171850104) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171850104
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CCC(N3CCN(c4ncccc4-c4c(C)cccc4C)CC3)C2)C1
• InChI: InChI=1S/C27H36N4O2/c1-4-33-26(32)31-18-27(19-31)11-10-22(17-27)29-13-15-30(16-14-29)25-23(9-6-12-28-25)24-20(2)7-5-8-21(24)3/h5-9,12,22H,4,10-11,13-19H2,1-3H3
• InChIKey: URUDRCYOIBHCEV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171850104) is ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

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

The canonical SMILES for ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CCC(N3CCN(c4ncccc4-c4c(C)cccc4C)CC3)C2)C1.

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

The InChIKey is URUDRCYOIBHCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-33-26(32)31-18-27(19-31)11-10-22(17-27)29-13-15-30(16-14-29)25-23(9-6-12-28-25)24-20(2)7-5-8-21(24)3/h5-9,12,22H,4,10-11,13-19H2,1-3H3.

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

ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 448.61 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171850104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).