6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid

C29H28F3N3O4 — CID 54765121

About 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid

6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid (PubChem CID 54765121) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 54765121
• Molecular Formula: C29H28F3N3O4
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
• SMILES: CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c(-c2ccc(F)c(F)c2F)cc1C
• InChI: InChI=1S/C29H28F3N3O4/c1-3-38-25-13-19(21(12-17(25)2)20-5-6-22(30)27(32)26(20)31)16-35-10-8-29(9-11-35)14-24(34-39-29)23-7-4-18(15-33-23)28(36)37/h4-7,12-13,15H,3,8-11,14,16H2,1-2H3,(H,36,37)
• InChIKey: OTZKIAMQQDAGHP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid (CID 54765121) is 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid is CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c(-c2ccc(F)c(F)c2F)cc1C.

What is the InChIKey of 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

The InChIKey is OTZKIAMQQDAGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-3-38-25-13-19(21(12-17(25)2)20-5-6-22(30)27(32)26(20)31)16-35-10-8-29(9-11-35)14-24(34-39-29)23-7-4-18(15-33-23)28(36)37/h4-7,12-13,15H,3,8-11,14,16H2,1-2H3,(H,36,37).

What are the key properties of 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid?

6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid has a molecular weight of 539.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 54765121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).