3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

C32H28N6O5 — CID 138744446

IUPAC3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(-c3cc(N(C)C)ccn3)ccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C32H28N6O5/c1-4-42-31-34-26-7-5-6-24(30(39)40)28(26)38(31)18-19-8-10-20(11-9-19)25-16-21(27-17-22(37(2)3)14-15-33-27)12-13-23(25)29-35-32(41)43-36-29/h5-17H,4,18H2,1-3H3,(H,39,40)(H,35,36,41)
InChIKeyNGKFRWPQTOKWLL-UHFFFAOYSA-N
MW576.61 g/mol
LogP5.32
Rot. Bonds9

About 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (PubChem CID 138744446) has the molecular formula C32H28N6O5 and a molecular weight of 576.61 g/mol. Its IUPAC name is 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
PubChem CID138744446
Molecular FormulaC32H28N6O5
Molecular Weight576.61 g/mol
Exact Mass576.21
IUPAC Name3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(-c3cc(N(C)C)ccn3)ccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C32H28N6O5/c1-4-42-31-34-26-7-5-6-24(30(39)40)28(26)38(31)18-19-8-10-20(11-9-19)25-16-21(27-17-22(37(2)3)14-15-33-27)12-13-23(25)29-35-32(41)43-36-29/h5-17H,4,18H2,1-3H3,(H,39,40)(H,35,36,41)
InChIKeyNGKFRWPQTOKWLL-UHFFFAOYSA-N
XLogP5.32
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[5-[4-(dimethylcarbamoyl)phenyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 138707452
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,3,5-trien-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 140767813
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 153299799
3-[[4-[2-carboxy-5-(3,3-difluoropiperidin-1-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 138744024
(1-methylpyrrol-3-yl)methylcarbamoyloxymethyl 2-ethoxy-3-[[4-[6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclohexa-1,5-dien-3-yn-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
CID 138630780
ethane;2-ethoxy-3-ethylbenzimidazole-4-carboxylic acid
CID 143625160
benzyl 2-amino-3-methylbutanoate;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 71502731
2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (CID 138744446) is 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2cc(-c3cc(N(C)C)ccn3)ccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The InChIKey is NGKFRWPQTOKWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O5/c1-4-42-31-34-26-7-5-6-24(30(39)40)28(26)38(31)18-19-8-10-20(11-9-19)25-16-21(27-17-22(37(2)3)14-15-33-27)12-13-23(25)29-35-32(41)43-36-29/h5-17H,4,18H2,1-3H3,(H,39,40)(H,35,36,41).
What are the key properties of 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid has a molecular weight of 576.61 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[4-(dimethylamino)-2-pyridinyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is sourced from PubChem (CID 138744446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).