4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid

C21H23N3O3 — CID 162646642

IUPAC4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCn1c(Cc2cccnc2)nc2cc(OC3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C21H23N3O3/c1-24-19-9-8-17(27-16-6-4-15(5-7-16)21(25)26)12-18(19)23-20(24)11-14-3-2-10-22-13-14/h2-3,8-10,12-13,15-16H,4-7,11H2,1H3,(H,25,26)
InChIKeyTYOZJDXWXLPXQO-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.58
Rot. Bonds5

About 4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid

4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 162646642) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID162646642
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCn1c(Cc2cccnc2)nc2cc(OC3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C21H23N3O3/c1-24-19-9-8-17(27-16-6-4-15(5-7-16)21(25)26)12-18(19)23-20(24)11-14-3-2-10-22-13-14/h2-3,8-10,12-13,15-16H,4-7,11H2,1H3,(H,25,26)
InChIKeyTYOZJDXWXLPXQO-UHFFFAOYSA-N
XLogP3.58
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.58
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-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid (CID 162646642) is 4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid is Cn1c(Cc2cccnc2)nc2cc(OC3CCC(C(=O)O)CC3)ccc21.
What is the InChIKey of 4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is TYOZJDXWXLPXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-24-19-9-8-17(27-16-6-4-15(5-7-16)21(25)26)12-18(19)23-20(24)11-14-3-2-10-22-13-14/h2-3,8-10,12-13,15-16H,4-7,11H2,1H3,(H,25,26).
What are the key properties of 4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
4-[1-methyl-2-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.58, 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-(pyridin-3-ylmethyl)benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 162646642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).