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

C30H31N3O3 — CID 78151637

IUPAC2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(NC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc2n1)c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-20(22-5-3-2-4-6-22)31-30(36)27-19-33-18-26(15-16-28(33)32-27)25-13-11-24(12-14-25)23-9-7-21(8-10-23)17-29(34)35/h2-6,11-16,18-21,23H,7-10,17H2,1H3,(H,31,36)(H,34,35)
InChIKeyDOORASKAAVMNGW-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.24
Rot. Bonds7

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

2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 78151637) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID78151637
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(NC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc2n1)c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-20(22-5-3-2-4-6-22)31-30(36)27-19-33-18-26(15-16-28(33)32-27)25-13-11-24(12-14-25)23-9-7-21(8-10-23)17-29(34)35/h2-6,11-16,18-21,23H,7-10,17H2,1H3,(H,31,36)(H,34,35)
InChIKeyDOORASKAAVMNGW-UHFFFAOYSA-N
XLogP6.24
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 78151637) is 2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is CC(NC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc2n1)c1ccccc1.
What is the InChIKey of 2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is DOORASKAAVMNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20(22-5-3-2-4-6-22)31-30(36)27-19-33-18-26(15-16-28(33)32-27)25-13-11-24(12-14-25)23-9-7-21(8-10-23)17-29(34)35/h2-6,11-16,18-21,23H,7-10,17H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 481.60 g/mol, XLogP of 6.24, 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-(1-phenylethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 78151637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).