6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

C22H24N4O — CID 25217064

IUPAC6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H24N4O/c27-22-19-8-7-18(26-16-23-20-5-1-2-6-21(20)26)15-17(19)9-12-25(22)14-13-24-10-3-4-11-24/h1-2,5-8,15-16H,3-4,9-14H2
InChIKeyBTHDBDIXZQYFMB-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.12
Rot. Bonds4

About 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 25217064) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID25217064
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCN1CCCC1
InChIInChI=1S/C22H24N4O/c27-22-19-8-7-18(26-16-23-20-5-1-2-6-21(20)26)15-17(19)9-12-25(22)14-13-24-10-3-4-11-24/h1-2,5-8,15-16H,3-4,9-14H2
InChIKeyBTHDBDIXZQYFMB-UHFFFAOYSA-N
XLogP3.12
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (CID 25217064) is 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCN1CCCC1.
What is the InChIKey of 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is BTHDBDIXZQYFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c27-22-19-8-7-18(26-16-23-20-5-1-2-6-21(20)26)15-17(19)9-12-25(22)14-13-24-10-3-4-11-24/h1-2,5-8,15-16H,3-4,9-14H2.
What are the key properties of 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 360.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).