methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate

C29H21N7O3 — CID 169489673

IUPACmethyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2C1=CC2=NC(=O)NC2C=C1
InChIInChI=1S/C29H21N7O3/c1-35-15-30-14-26(35)24-13-19(18-5-3-4-6-20(18)31-24)27-32-23-11-16(28(37)39-2)7-10-25(23)36(27)17-8-9-21-22(12-17)34-29(38)33-21/h3-15,21H,1-2H3,(H,33,38)
InChIKeyROTIEXCZWDLCJZ-UHFFFAOYSA-N
MW515.53 g/mol
LogP4.38
Rot. Bonds4

About methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate

methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate (PubChem CID 169489673) has the molecular formula C29H21N7O3 and a molecular weight of 515.53 g/mol. Its IUPAC name is methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate
PubChem CID169489673
Molecular FormulaC29H21N7O3
Molecular Weight515.53 g/mol
Exact Mass515.17
IUPAC Namemethyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2C1=CC2=NC(=O)NC2C=C1
InChIInChI=1S/C29H21N7O3/c1-35-15-30-14-26(35)24-13-19(18-5-3-4-6-20(18)31-24)27-32-23-11-16(28(37)39-2)7-10-25(23)36(27)17-8-9-21-22(12-17)34-29(38)33-21/h3-15,21H,1-2H3,(H,33,38)
InChIKeyROTIEXCZWDLCJZ-UHFFFAOYSA-N
XLogP4.38
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10529249
1-Dimethylcarbamoyl-3-[4-(2-methyl-benzoimidazol-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10791349
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid benzyl ester
CID 10816905
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130276131
1-Dimethylcarbamoyl-3-{2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-acetyl}-1H-indole-4-carboxylic acid methyl ester
CID 10767539
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
1-Dimethylcarbamoyl-3-[7-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-heptanoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10505183
3-[4-(2-Methyl-benzoimidazol-1-ylmethyl)-benzoyl]-1-(pyrrolidine-1-carbonyl)-1H-indole-4-carboxylic acid methyl ester
CID 10506156
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10550254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate (CID 169489673) is methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2C1=CC2=NC(=O)NC2C=C1.
What is the InChIKey of methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate?
The InChIKey is ROTIEXCZWDLCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7O3/c1-35-15-30-14-26(35)24-13-19(18-5-3-4-6-20(18)31-24)27-32-23-11-16(28(37)39-2)7-10-25(23)36(27)17-8-9-21-22(12-17)34-29(38)33-21/h3-15,21H,1-2H3,(H,33,38).
What are the key properties of methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate?
methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 169489673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).