(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H41N3O3 — CID 118903043

About (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118903043) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118903043
• Molecular Formula: C34H41N3O3
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.31
• IUPAC Name: (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2cccc(-c3cn4c(N5CCC(C)(C)CC5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc4n3)c2)cc1
• InChI: InChI=1S/C34H41N3O3/c1-22-11-13-24(14-12-22)25-9-8-10-26(20-25)27-21-37-28(35-27)19-23(2)29(30(32(38)39)40-33(3,4)5)31(37)36-17-15-34(6,7)16-18-36/h8-14,19-21,30H,15-18H2,1-7H3,(H,38,39)/t30-/m0/s1
• InChIKey: TVXVAKNBTVTYLW-PMERELPUSA-N
• XLogP: 7.85
• TPSA: 67.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118903043) is (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2cccc(-c3cn4c(N5CCC(C)(C)CC5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc4n3)c2)cc1.

What is the InChIKey of (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is TVXVAKNBTVTYLW-PMERELPUSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-22-11-13-24(14-12-22)25-9-8-10-26(20-25)27-21-37-28(35-27)19-23(2)29(30(32(38)39)40-33(3,4)5)31(37)36-17-15-34(6,7)16-18-36/h8-14,19-21,30H,15-18H2,1-7H3,(H,38,39)/t30-/m0/s1.

What are the key properties of (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 539.72 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-7-methyl-2-[3-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118903043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).