2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one

C15H17N3O — CID 112706164

IUPAC2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1nccn1CCN1CCc2ccccc2C1=O
InChIInChI=1S/C15H17N3O/c1-12-16-7-9-17(12)10-11-18-8-6-13-4-2-3-5-14(13)15(18)19/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyOOODXEYKHKLXBZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.89
Rot. Bonds3

About 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one

2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 112706164) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID112706164
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1nccn1CCN1CCc2ccccc2C1=O
InChIInChI=1S/C15H17N3O/c1-12-16-7-9-17(12)10-11-18-8-6-13-4-2-3-5-14(13)15(18)19/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyOOODXEYKHKLXBZ-UHFFFAOYSA-N
XLogP1.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336954
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
N-[1-[2-(2-methylimidazol-1-yl)ethyl]-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033884
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 107914190
1-[2-(2-methylimidazol-1-yl)ethyl]-2,3-dihydroindol-6-amine
CID 54961512
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501216
1-amino-3-[2-(2-methylimidazol-1-yl)ethyl]-1,3-diazinan-2-one
CID 104601287
2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 103857929
1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinolin-8-amine
CID 61493848
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 112706164) is 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one is Cc1nccn1CCN1CCc2ccccc2C1=O.
What is the InChIKey of 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OOODXEYKHKLXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-12-16-7-9-17(12)10-11-18-8-6-13-4-2-3-5-14(13)15(18)19/h2-5,7,9H,6,8,10-11H2,1H3.
What are the key properties of 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 255.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 112706164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).