3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline

C19H17N3 — CID 178046365

IUPAC3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline
SMILESCc1ccc2c(nc(C)n2-c2cc3ccccc3cn2)c1C
InChIInChI=1S/C19H17N3/c1-12-8-9-17-19(13(12)2)21-14(3)22(17)18-10-15-6-4-5-7-16(15)11-20-18/h4-11H,1-3H3
InChIKeyDYOQURWWWHTPKM-UHFFFAOYSA-N
MW287.37 g/mol
LogP4.50
Rot. Bonds1

About 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline

3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline (PubChem CID 178046365) has the molecular formula C19H17N3 and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline.

Molecular Properties

Compound Name3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline
PubChem CID178046365
Molecular FormulaC19H17N3
Molecular Weight287.37 g/mol
Exact Mass287.14
IUPAC Name3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline
SMILESCc1ccc2c(nc(C)n2-c2cc3ccccc3cn2)c1C
InChIInChI=1S/C19H17N3/c1-12-8-9-17-19(13(12)2)21-14(3)22(17)18-10-15-6-4-5-7-16(15)11-20-18/h4-11H,1-3H3
InChIKeyDYOQURWWWHTPKM-UHFFFAOYSA-N
XLogP4.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-isoquinolin-3-yl-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134364221
2-methyl-1-(5-methyl-2-pyridinyl)benzimidazole
CID 79753476
11-isoquinolin-3-yl-5-[3-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 140944165
30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
CID 118361055
3-(5-methyl-2-pyridinyl)isoquinoline
CID 58382619
ethane;2-methyl-1-(6-methylpyrimidin-4-yl)benzimidazole
CID 91611201
2-(2-methylbenzimidazol-1-yl)quinoxaline
CID 79751969
3-(1,5-dihydropyrazol-2-yl)isoquinoline
CID 89155671
7,8-dimethylquinoline;ethane
CID 91494918
2,4,5-trimethyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 174939258
9,10-dimethyl-[1]benzofuro[3,2-c]phenanthridine
CID 167697505
1-(2-methylphenyl)quinazolin-2-one
CID 150398813

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline?
The IUPAC name of 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline (CID 178046365) is 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline.
What is the SMILES notation for 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline?
The canonical SMILES for 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline is Cc1ccc2c(nc(C)n2-c2cc3ccccc3cn2)c1C.
What is the InChIKey of 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline?
The InChIKey is DYOQURWWWHTPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3/c1-12-8-9-17-19(13(12)2)21-14(3)22(17)18-10-15-6-4-5-7-16(15)11-20-18/h4-11H,1-3H3.
What are the key properties of 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline?
3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline has a molecular weight of 287.37 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline is sourced from PubChem (CID 178046365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).