methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C48H68FN3O7 — CID 126591954

About methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126591954) has the molecular formula C48H68FN3O7 and a molecular weight of 818.08 g/mol. Its IUPAC name is methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126591954
• Molecular Formula: C48H68FN3O7
• Molecular Weight: 818.08 g/mol
• Exact Mass: 817.50
• IUPAC Name: methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCCCOc1cc(C)cc(F)c1-c1cccc(-c2cn3c(N4CCC(C)(OCCOC[C@@H](C)OCCCC)CC4)c([C@H](OC(C)(C)C)C(=O)OC)c(C)c(C)c3n2)c1
• InChI: InChI=1S/C48H68FN3O7/c1-12-14-23-56-33(4)31-55-25-26-58-48(10)19-21-51(22-20-48)45-41(43(46(53)54-11)59-47(7,8)9)34(5)35(6)44-50-39(30-52(44)45)36-17-16-18-37(29-36)42-38(49)27-32(3)28-40(42)57-24-15-13-2/h16-18,27-30,33,43H,12-15,19-26,31H2,1-11H3/t33-,43+/m1/s1
• InChIKey: QGLOETXBFCEZBL-OAPNFVEUSA-N
• XLogP: 10.54
• TPSA: 92.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.08
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126591954) is methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCCCOc1cc(C)cc(F)c1-c1cccc(-c2cn3c(N4CCC(C)(OCCOC[C@@H](C)OCCCC)CC4)c([C@H](OC(C)(C)C)C(=O)OC)c(C)c(C)c3n2)c1.

What is the InChIKey of methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is QGLOETXBFCEZBL-OAPNFVEUSA-N. The full InChI is InChI=1S/C48H68FN3O7/c1-12-14-23-56-33(4)31-55-25-26-58-48(10)19-21-51(22-20-48)45-41(43(46(53)54-11)59-47(7,8)9)34(5)35(6)44-50-39(30-52(44)45)36-17-16-18-37(29-36)42-38(49)27-32(3)28-40(42)57-24-15-13-2/h16-18,27-30,33,43H,12-15,19-26,31H2,1-11H3/t33-,43+/m1/s1.

What are the key properties of methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 818.08 g/mol, XLogP of 10.54, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-[3-(2-butoxy-6-fluoro-4-methylphenyl)phenyl]-5-[4-[2-[(2R)-2-butoxypropoxy]ethoxy]-4-methylpiperidin-1-yl]-7,8-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126591954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).