2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid

C31H35N3O6 — CID 143414081

About 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid

2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid (PubChem CID 143414081) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid
• PubChem CID: 143414081
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid
• SMILES: CC1=CC=CC(C2COC(=O)N2C2CCN(Cc3ccc(Oc4ccc(OCC(=O)O)cc4)nc3C)CC2)=CC1
• InChI: InChI=1S/C31H35N3O6/c1-21-4-3-5-23(7-6-21)28-19-39-31(37)34(28)25-14-16-33(17-15-25)18-24-8-13-29(32-22(24)2)40-27-11-9-26(10-12-27)38-20-30(35)36/h3-5,7-13,25,28H,6,14-20H2,1-2H3,(H,35,36)
• InChIKey: RGHUSSOVPFXRAY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid?

The IUPAC name of 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid (CID 143414081) is 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid is CC1=CC=CC(C2COC(=O)N2C2CCN(Cc3ccc(Oc4ccc(OCC(=O)O)cc4)nc3C)CC2)=CC1.

What is the InChIKey of 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid?

The InChIKey is RGHUSSOVPFXRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-21-4-3-5-23(7-6-21)28-19-39-31(37)34(28)25-14-16-33(17-15-25)18-24-8-13-29(32-22(24)2)40-27-11-9-26(10-12-27)38-20-30(35)36/h3-5,7-13,25,28H,6,14-20H2,1-2H3,(H,35,36).

What are the key properties of 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid?

2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid has a molecular weight of 545.64 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-methyl-5-[[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenoxy]acetic acid is sourced from PubChem (CID 143414081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).