3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one

C28H24N6O3 — CID 163322871

IUPAC3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one
SMILESCOc1ccc(Cn2cc(Cn3c(=O)c(-c4nc5ccccc5[nH]4)cc4ccccc43)nn2)cc1OC
InChIInChI=1S/C28H24N6O3/c1-36-25-12-11-18(13-26(25)37-2)15-33-16-20(31-32-33)17-34-24-10-6-3-7-19(24)14-21(28(34)35)27-29-22-8-4-5-9-23(22)30-27/h3-14,16H,15,17H2,1-2H3,(H,29,30)
InChIKeyFMBGXSOALOGILL-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.25
Rot. Bonds7

About 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one

3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one (PubChem CID 163322871) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one
PubChem CID163322871
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one
SMILESCOc1ccc(Cn2cc(Cn3c(=O)c(-c4nc5ccccc5[nH]4)cc4ccccc43)nn2)cc1OC
InChIInChI=1S/C28H24N6O3/c1-36-25-12-11-18(13-26(25)37-2)15-33-16-20(31-32-33)17-34-24-10-6-3-7-19(24)14-21(28(34)35)27-29-22-8-4-5-9-23(22)30-27/h3-14,16H,15,17H2,1-2H3,(H,29,30)
InChIKeyFMBGXSOALOGILL-UHFFFAOYSA-N
XLogP4.25
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one (CID 163322871) is 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one is COc1ccc(Cn2cc(Cn3c(=O)c(-c4nc5ccccc5[nH]4)cc4ccccc43)nn2)cc1OC.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one?
The InChIKey is FMBGXSOALOGILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-36-25-12-11-18(13-26(25)37-2)15-33-16-20(31-32-33)17-34-24-10-6-3-7-19(24)14-21(28(34)35)27-29-22-8-4-5-9-23(22)30-27/h3-14,16H,15,17H2,1-2H3,(H,29,30).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one?
3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one has a molecular weight of 492.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one is sourced from PubChem (CID 163322871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).