4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C28H32N4O5 — CID 66765305

About 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765305) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 66765305
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-n2cc(C)cn2)cc1C
• InChI: InChI=1S/C28H32N4O5/c1-4-36-25-14-22(24(13-20(25)3)32-16-19(2)15-29-32)17-30-11-9-28(10-12-30)18-31(27(35)37-28)23-7-5-21(6-8-23)26(33)34/h5-8,13-16H,4,9-12,17-18H2,1-3H3,(H,33,34)
• InChIKey: KVQIWNINPGXKDV-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765305) is 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-n2cc(C)cn2)cc1C.

What is the InChIKey of 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is KVQIWNINPGXKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-4-36-25-14-22(24(13-20(25)3)32-16-19(2)15-29-32)17-30-11-9-28(10-12-30)18-31(27(35)37-28)23-7-5-21(6-8-23)26(33)34/h5-8,13-16H,4,9-12,17-18H2,1-3H3,(H,33,34).

What are the key properties of 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 504.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).