1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one

C29H25N7O — CID 175029148

IUPAC1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one
SMILESCn1cncc1-c1cc(C2Nc3ccccc3N2c2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2n1
InChIInChI=1S/C29H25N7O/c1-33-17-30-16-27(33)23-15-20(19-8-4-5-9-21(19)31-23)28-32-22-10-6-7-11-24(22)36(28)18-12-13-25-26(14-18)35(3)29(37)34(25)2/h4-17,28,32H,1-3H3
InChIKeyTUKOBRDMIGFHDT-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.09
Rot. Bonds3

About 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one

1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one (PubChem CID 175029148) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one
PubChem CID175029148
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC Name1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one
SMILESCn1cncc1-c1cc(C2Nc3ccccc3N2c2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2n1
InChIInChI=1S/C29H25N7O/c1-33-17-30-16-27(33)23-15-20(19-8-4-5-9-21(19)31-23)28-32-22-10-6-7-11-24(22)36(28)18-12-13-25-26(14-18)35(3)29(37)34(25)2/h4-17,28,32H,1-3H3
InChIKeyTUKOBRDMIGFHDT-UHFFFAOYSA-N
XLogP5.09
TPSA72.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one (CID 175029148) is 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one is Cn1cncc1-c1cc(C2Nc3ccccc3N2c2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2n1.
What is the InChIKey of 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one?
The InChIKey is TUKOBRDMIGFHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c1-33-17-30-16-27(33)23-15-20(19-8-4-5-9-21(19)31-23)28-32-22-10-6-7-11-24(22)36(28)18-12-13-25-26(14-18)35(3)29(37)34(25)2/h4-17,28,32H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one?
1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one has a molecular weight of 487.57 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-2,3-dihydrobenzimidazol-1-yl]benzimidazol-2-one is sourced from PubChem (CID 175029148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).