ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C28H37FN6O4 — CID 155922049

About ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 155922049) has the molecular formula C28H37FN6O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 155922049
• Molecular Formula: C28H37FN6O4
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.29
• IUPAC Name: ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC1)CN(c1ccc(C3CNNC3)c(CC)n1)C(=O)N2Cc1cc(F)cc(OC)c1
• InChI: InChI=1S/C28H37FN6O4/c1-4-24-23(20-15-30-31-16-20)6-7-25(32-24)34-18-28(8-10-33(11-9-28)27(37)39-5-2)35(26(34)36)17-19-12-21(29)14-22(13-19)38-3/h6-7,12-14,20,30-31H,4-5,8-11,15-18H2,1-3H3
• InChIKey: DVLOLSGAJZBRSR-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 155922049) is ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CCOC(=O)N1CCC2(CC1)CN(c1ccc(C3CNNC3)c(CC)n1)C(=O)N2Cc1cc(F)cc(OC)c1.

What is the InChIKey of ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The InChIKey is DVLOLSGAJZBRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O4/c1-4-24-23(20-15-30-31-16-20)6-7-25(32-24)34-18-28(8-10-33(11-9-28)27(37)39-5-2)35(26(34)36)17-19-12-21(29)14-22(13-19)38-3/h6-7,12-14,20,30-31H,4-5,8-11,15-18H2,1-3H3.

What are the key properties of ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155922049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).