4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid

C22H25N3O3 — CID 162676098

IUPAC4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1cccc(Cc2nc3nc(OC4CCC(C(=O)O)CC4)ccc3n2C)c1
InChIInChI=1S/C22H25N3O3/c1-14-4-3-5-15(12-14)13-19-23-21-18(25(19)2)10-11-20(24-21)28-17-8-6-16(7-9-17)22(26)27/h3-5,10-12,16-17H,6-9,13H2,1-2H3,(H,26,27)
InChIKeyJPJVTSFZKBWLKE-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.89
Rot. Bonds5

About 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid

4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 162676098) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID162676098
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1cccc(Cc2nc3nc(OC4CCC(C(=O)O)CC4)ccc3n2C)c1
InChIInChI=1S/C22H25N3O3/c1-14-4-3-5-15(12-14)13-19-23-21-18(25(19)2)10-11-20(24-21)28-17-8-6-16(7-9-17)22(26)27/h3-5,10-12,16-17H,6-9,13H2,1-2H3,(H,26,27)
InChIKeyJPJVTSFZKBWLKE-UHFFFAOYSA-N
XLogP3.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid (CID 162676098) is 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid is Cc1cccc(Cc2nc3nc(OC4CCC(C(=O)O)CC4)ccc3n2C)c1.
What is the InChIKey of 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is JPJVTSFZKBWLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-4-3-5-15(12-14)13-19-23-21-18(25(19)2)10-11-20(24-21)28-17-8-6-16(7-9-17)22(26)27/h3-5,10-12,16-17H,6-9,13H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid?
4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-2-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 162676098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).