2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid

C35H40BrN3O6 — CID 126572014

IUPAC2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid
SMILESCc1c(C(=O)C(=O)O)c(N2CCC(C)(OCCOCC(C)OCc3ccccc3)CC2)n2cc(-c3cccc(Br)c3)nc2c1C
InChIInChI=1S/C35H40BrN3O6/c1-23(44-22-26-9-6-5-7-10-26)21-43-17-18-45-35(4)13-15-38(16-14-35)33-30(31(40)34(41)42)24(2)25(3)32-37-29(20-39(32)33)27-11-8-12-28(36)19-27/h5-12,19-20,23H,13-18,21-22H2,1-4H3,(H,41,42)
InChIKeyMYALEFKGGXSHGD-UHFFFAOYSA-N
MW678.62 g/mol
LogP6.65
Rot. Bonds13

About 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid

2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid (PubChem CID 126572014) has the molecular formula C35H40BrN3O6 and a molecular weight of 678.62 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid
PubChem CID126572014
Molecular FormulaC35H40BrN3O6
Molecular Weight678.62 g/mol
Exact Mass677.21
IUPAC Name2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid
SMILESCc1c(C(=O)C(=O)O)c(N2CCC(C)(OCCOCC(C)OCc3ccccc3)CC2)n2cc(-c3cccc(Br)c3)nc2c1C
InChIInChI=1S/C35H40BrN3O6/c1-23(44-22-26-9-6-5-7-10-26)21-43-17-18-45-35(4)13-15-38(16-14-35)33-30(31(40)34(41)42)24(2)25(3)32-37-29(20-39(32)33)27-11-8-12-28(36)19-27/h5-12,19-20,23H,13-18,21-22H2,1-4H3,(H,41,42)
InChIKeyMYALEFKGGXSHGD-UHFFFAOYSA-N
XLogP6.65
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 2-[2-(3-bromophenyl)-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118308862
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
1-benzyl-4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidine
CID 126572003
methyl 2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-oxoacetate
CID 118308795
methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate
CID 118308883
methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118325984
ethyl 2-[2-(3-bromophenyl)-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetate
CID 123600739
3-bromo-5-[2-[2-[(2R)-2-phenylmethoxypropoxy]ethoxy]ethyl]pyridine
CID 165127705
4-[(3-bromophenyl)methoxy]pentan-2-one
CID 82826907
2-[(3-bromophenyl)methoxy]propanoic acid
CID 82828681
(2S)-2-[(3-bromophenyl)methoxy]propanoic acid
CID 104875834

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid (CID 126572014) is 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid is Cc1c(C(=O)C(=O)O)c(N2CCC(C)(OCCOCC(C)OCc3ccccc3)CC2)n2cc(-c3cccc(Br)c3)nc2c1C.
What is the InChIKey of 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid?
The InChIKey is MYALEFKGGXSHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40BrN3O6/c1-23(44-22-26-9-6-5-7-10-26)21-43-17-18-45-35(4)13-15-38(16-14-35)33-30(31(40)34(41)42)24(2)25(3)32-37-29(20-39(32)33)27-11-8-12-28(36)19-27/h5-12,19-20,23H,13-18,21-22H2,1-4H3,(H,41,42).
What are the key properties of 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid?
2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid has a molecular weight of 678.62 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-7,8-dimethyl-5-[4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidin-1-yl]imidazo[1,2-a]pyridin-6-yl]-2-oxoacetic acid is sourced from PubChem (CID 126572014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).