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

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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).