5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one

C22H18N6O — CID 177185008

IUPAC5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
SMILESC#Cc1ccc2c(c1)nc(-c1cncn1C)n2-c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C22H18N6O/c1-5-14-6-8-17-16(10-14)24-21(20-12-23-13-25(20)2)28(17)15-7-9-18-19(11-15)27(4)22(29)26(18)3/h1,6-13H,2-4H3
InChIKeyIMIZZPLEELYVRY-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.60
Rot. Bonds2

About 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one

5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 177185008) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID177185008
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
SMILESC#Cc1ccc2c(c1)nc(-c1cncn1C)n2-c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C22H18N6O/c1-5-14-6-8-17-16(10-14)24-21(20-12-23-13-25(20)2)28(17)15-7-9-18-19(11-15)27(4)22(29)26(18)3/h1,6-13H,2-4H3
InChIKeyIMIZZPLEELYVRY-UHFFFAOYSA-N
XLogP2.60
TPSA62.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one (CID 177185008) is 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one is C#Cc1ccc2c(c1)nc(-c1cncn1C)n2-c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is IMIZZPLEELYVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-5-14-6-8-17-16(10-14)24-21(20-12-23-13-25(20)2)28(17)15-7-9-18-19(11-15)27(4)22(29)26(18)3/h1,6-13H,2-4H3.
What are the key properties of 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?
5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 382.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-ethynyl-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177185008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).