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

C28H20N8O2 — CID 169489679

IUPAC2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide
SMILESCn1cncc1-c1cc(-c2nc3cc(C(N)=O)ccc3n2C2=CC3=NC(=O)NC3C=C2)c2ccccc2n1
InChIInChI=1S/C28H20N8O2/c1-35-14-30-13-25(35)23-12-18(17-4-2-3-5-19(17)31-23)27-32-22-10-15(26(29)37)6-9-24(22)36(27)16-7-8-20-21(11-16)34-28(38)33-20/h2-14,20H,1H3,(H2,29,37)(H,33,38)
InChIKeyRKTBHLOXXDDUDO-UHFFFAOYSA-N
MW500.52 g/mol
LogP3.69
Rot. Bonds4

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

2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 169489679) has the molecular formula C28H20N8O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide
PubChem CID169489679
Molecular FormulaC28H20N8O2
Molecular Weight500.52 g/mol
Exact Mass500.17
IUPAC Name2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide
SMILESCn1cncc1-c1cc(-c2nc3cc(C(N)=O)ccc3n2C2=CC3=NC(=O)NC3C=C2)c2ccccc2n1
InChIInChI=1S/C28H20N8O2/c1-35-14-30-13-25(35)23-12-18(17-4-2-3-5-19(17)31-23)27-32-22-10-15(26(29)37)6-9-24(22)36(27)16-7-8-20-21(11-16)34-28(38)33-20/h2-14,20H,1H3,(H2,29,37)(H,33,38)
InChIKeyRKTBHLOXXDDUDO-UHFFFAOYSA-N
XLogP3.69
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide (CID 169489679) is 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide is Cn1cncc1-c1cc(-c2nc3cc(C(N)=O)ccc3n2C2=CC3=NC(=O)NC3C=C2)c2ccccc2n1.
What is the InChIKey of 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is RKTBHLOXXDDUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8O2/c1-35-14-30-13-25(35)23-12-18(17-4-2-3-5-19(17)31-23)27-32-22-10-15(26(29)37)6-9-24(22)36(27)16-7-8-20-21(11-16)34-28(38)33-20/h2-14,20H,1H3,(H2,29,37)(H,33,38).
What are the key properties of 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide?
2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,7a-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 169489679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).