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

C31H33N3O3 — CID 71696319

IUPAC2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccccc5)cn4c3)cc2)CC1
InChIInChI=1S/C31H33N3O3/c1-31(2,30(36)37)26-15-12-23(13-16-26)22-8-10-24(11-9-22)25-14-17-28-33-27(20-34(28)19-25)29(35)32-18-21-6-4-3-5-7-21/h3-11,14,17,19-20,23,26H,12-13,15-16,18H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyNCQLXEQRKGLRFK-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.32
Rot. Bonds7

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

2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid (PubChem CID 71696319) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid
PubChem CID71696319
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccccc5)cn4c3)cc2)CC1
InChIInChI=1S/C31H33N3O3/c1-31(2,30(36)37)26-15-12-23(13-16-26)22-8-10-24(11-9-22)25-14-17-28-33-27(20-34(28)19-25)29(35)32-18-21-6-4-3-5-7-21/h3-11,14,17,19-20,23,26H,12-13,15-16,18H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyNCQLXEQRKGLRFK-UHFFFAOYSA-N
XLogP6.32
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.32
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-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid (CID 71696319) is 2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccccc5)cn4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid?
The InChIKey is NCQLXEQRKGLRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-31(2,30(36)37)26-15-12-23(13-16-26)22-8-10-24(11-9-22)25-14-17-28-33-27(20-34(28)19-25)29(35)32-18-21-6-4-3-5-7-21/h3-11,14,17,19-20,23,26H,12-13,15-16,18H2,1-2H3,(H,32,35)(H,36,37).
What are the key properties of 2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid?
2-[4-[4-[2-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 495.62 g/mol, XLogP of 6.32, 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-(benzylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 71696319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).