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

C26H32FN5O4 — CID 155922052

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

methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 155922052) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 155922052
• Molecular Formula: C26H32FN5O4
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.24
• IUPAC Name: methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• SMILES: COC(=O)N1CCC2(CC1)CN(c1ccc(C3CNNC3)cc1)C(=O)N2Cc1cc(F)cc(OC)c1
• InChI: InChI=1S/C26H32FN5O4/c1-35-23-12-18(11-21(27)13-23)16-32-24(33)31(17-26(32)7-9-30(10-8-26)25(34)36-2)22-5-3-19(4-6-22)20-14-28-29-15-20/h3-6,11-13,20,28-29H,7-10,14-17H2,1-2H3
• InChIKey: FTXVUDFRRAAEGS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 155922052) is methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

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

The canonical SMILES for methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is COC(=O)N1CCC2(CC1)CN(c1ccc(C3CNNC3)cc1)C(=O)N2Cc1cc(F)cc(OC)c1.

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

The InChIKey is FTXVUDFRRAAEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-35-23-12-18(11-21(27)13-23)16-32-24(33)31(17-26(32)7-9-30(10-8-26)25(34)36-2)22-5-3-19(4-6-22)20-14-28-29-15-20/h3-6,11-13,20,28-29H,7-10,14-17H2,1-2H3.

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

methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155922052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).