ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C21H33N5O3 — CID 118294729

About ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 118294729) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 118294729
• Molecular Formula: C21H33N5O3
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.26
• IUPAC Name: ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC(N3CCC(c4nccn4CC(=O)NC)CC3)C2)C1
• InChI: InChI=1S/C21H33N5O3/c1-3-29-20(28)26-10-6-21(15-26)12-17(13-21)24-8-4-16(5-9-24)19-23-7-11-25(19)14-18(27)22-2/h7,11,16-17H,3-6,8-10,12-15H2,1-2H3,(H,22,27)
• InChIKey: CNELICNHHLZLPR-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 118294729) is ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(c4nccn4CC(=O)NC)CC3)C2)C1.

What is the InChIKey of ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is CNELICNHHLZLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-3-29-20(28)26-10-6-21(15-26)12-17(13-21)24-8-4-16(5-9-24)19-23-7-11-25(19)14-18(27)22-2/h7,11,16-17H,3-6,8-10,12-15H2,1-2H3,(H,22,27).

What are the key properties of ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[1-[2-(methylamino)-2-oxoethyl]imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 118294729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).