2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C₃₂H₃₅N₃O₃ — CID 71696053

About 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696053) has the molecular formula C₃₂H₃₅N₃O₃ and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 71696053
• Molecular Formula: C₃₂H₃₅N₃O₃
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.27
• IUPAC Name: 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
• SMILES: Cc1cc(C)c(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc3n2)c(C)c1
• InChI: InChI=1S/C32H35N3O3/c1-20-14-21(2)28(22(3)15-20)17-33-32(38)29-19-35-18-27(12-13-30(35)34-29)26-10-8-25(9-11-26)24-6-4-23(5-7-24)16-31(36)37/h8-15,18-19,23-24H,4-7,16-17H2,1-3H3,(H,33,38)(H,36,37)
• InChIKey: LGKBOFSSGQLALH-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71696053) is 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is Cc1cc(C)c(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc3n2)c(C)c1.

What is the InChIKey of 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?

The InChIKey is LGKBOFSSGQLALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-20-14-21(2)28(22(3)15-20)17-33-32(38)29-19-35-18-27(12-13-30(35)34-29)26-10-8-25(9-11-26)24-6-4-23(5-7-24)16-31(36)37/h8-15,18-19,23-24H,4-7,16-17H2,1-3H3,(H,33,38)(H,36,37).

What are the key properties of 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 509.65 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[(2,4,6-trimethylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71696053 — identifiers, structure, computed properties (public domain)

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