methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate

C43H51N3O6 — CID 126591866

About methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate

methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate (PubChem CID 126591866) has the molecular formula C43H51N3O6 and a molecular weight of 705.90 g/mol. Its IUPAC name is methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate
• PubChem CID: 126591866
• Molecular Formula: C43H51N3O6
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.38
• IUPAC Name: methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate
• SMILES: COC(=O)Cc1c(C)c(C)c2nc(-c3cccc(-c4cc(C)ccc4O)c3)cn2c1N1CCC(C)(OCCOCC(C)OCc2ccccc2)CC1
• InChI: InChI=1S/C43H51N3O6/c1-29-15-16-39(47)37(23-29)34-13-10-14-35(24-34)38-26-46-41(44-38)32(4)31(3)36(25-40(48)49-6)42(46)45-19-17-43(5,18-20-45)52-22-21-50-27-30(2)51-28-33-11-8-7-9-12-33/h7-16,23-24,26,30,47H,17-22,25,27-28H2,1-6H3
• InChIKey: COFZQCFLFMNREG-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 94.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate?

The IUPAC name of methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate (CID 126591866) is methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate.

What is the SMILES notation for methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate?

The canonical SMILES for methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate is COC(=O)Cc1c(C)c(C)c2nc(-c3cccc(-c4cc(C)ccc4O)c3)cn2c1N1CCC(C)(OCCOCC(C)OCc2ccccc2)CC1.

What is the InChIKey of methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate?

The InChIKey is COFZQCFLFMNREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N3O6/c1-29-15-16-39(47)37(23-29)34-13-10-14-35(24-34)38-26-46-41(44-38)32(4)31(3)36(25-40(48)49-6)42(46)45-19-17-43(5,18-20-45)52-22-21-50-27-30(2)51-28-33-11-8-7-9-12-33/h7-16,23-24,26,30,47H,17-22,25,27-28H2,1-6H3.

What are the key properties of methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate?

methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate has a molecular weight of 705.90 g/mol, XLogP of 8.01, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-(2-hydroxy-5-methylphenyl)phenyl]-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]acetate is sourced from PubChem (CID 126591866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).