5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid

C18H17N3O4 — CID 162531087

IUPAC5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1cc(-c2nc3ccc(N4CCC4)cc3[nH]2)cc(C(=O)O)c1O
InChIInChI=1S/C18H17N3O4/c1-25-15-8-10(7-12(16(15)22)18(23)24)17-19-13-4-3-11(9-14(13)20-17)21-5-2-6-21/h3-4,7-9,22H,2,5-6H2,1H3,(H,19,20)(H,23,24)
InChIKeyVJDNOTOJIGVYCT-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.85
Rot. Bonds4

About 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid

5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 162531087) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid
PubChem CID162531087
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1cc(-c2nc3ccc(N4CCC4)cc3[nH]2)cc(C(=O)O)c1O
InChIInChI=1S/C18H17N3O4/c1-25-15-8-10(7-12(16(15)22)18(23)24)17-19-13-4-3-11(9-14(13)20-17)21-5-2-6-21/h3-4,7-9,22H,2,5-6H2,1H3,(H,19,20)(H,23,24)
InChIKeyVJDNOTOJIGVYCT-UHFFFAOYSA-N
XLogP2.85
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-3-methoxy-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)benzoic acid
CID 162530946
5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxybenzoic acid
CID 162531033
3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol
CID 162530804
2-hydroxy-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)benzoic acid
CID 162530956
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688950
6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 163409283
4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid
CID 122625712
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10113332
5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid
CID 121371893
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-ol
CID 81432333

Frequently Asked Questions

What is the IUPAC name of 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid?
The IUPAC name of 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid (CID 162531087) is 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid.
What is the SMILES notation for 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid?
The canonical SMILES for 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid is COc1cc(-c2nc3ccc(N4CCC4)cc3[nH]2)cc(C(=O)O)c1O.
What is the InChIKey of 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid?
The InChIKey is VJDNOTOJIGVYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-25-15-8-10(7-12(16(15)22)18(23)24)17-19-13-4-3-11(9-14(13)20-17)21-5-2-6-21/h3-4,7-9,22H,2,5-6H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid?
5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 162531087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).