3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one

C21H21N3O — CID 163515628

IUPAC3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one
SMILESCC1(c2ccccc2)CN=C(CCc2cc3ccccc3c(=O)[nH]2)N1
InChIInChI=1S/C21H21N3O/c1-21(16-8-3-2-4-9-16)14-22-19(24-21)12-11-17-13-15-7-5-6-10-18(15)20(25)23-17/h2-10,13H,11-12,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyDGLXZKBNXYLJRZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.38
Rot. Bonds4

About 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one

3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one (PubChem CID 163515628) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one
PubChem CID163515628
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one
SMILESCC1(c2ccccc2)CN=C(CCc2cc3ccccc3c(=O)[nH]2)N1
InChIInChI=1S/C21H21N3O/c1-21(16-8-3-2-4-9-16)14-22-19(24-21)12-11-17-13-15-7-5-6-10-18(15)20(25)23-17/h2-10,13H,11-12,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyDGLXZKBNXYLJRZ-UHFFFAOYSA-N
XLogP3.38
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one
CID 10288223
3-[2-(4-hydroxypiperidin-1-yl)ethyl]-2H-isoquinolin-1-one
CID 10423377
3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-2H-isoquinolin-1-one
CID 126810263
3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one
CID 114100793
(1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate
CID 22401364
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
1-oxo-2H-isoquinoline-3-sulfonamide
CID 54290067
3-[(4-methylpiperazin-1-yl)amino]-2H-isoquinolin-1-one
CID 83026353
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one
CID 166226406
3-[(1-ethylpiperidin-4-yl)amino]-2H-isoquinolin-1-one
CID 61039289
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
CID 63011954

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one (CID 163515628) is 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one is CC1(c2ccccc2)CN=C(CCc2cc3ccccc3c(=O)[nH]2)N1.
What is the InChIKey of 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one?
The InChIKey is DGLXZKBNXYLJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-21(16-8-3-2-4-9-16)14-22-19(24-21)12-11-17-13-15-7-5-6-10-18(15)20(25)23-17/h2-10,13H,11-12,14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one?
3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one has a molecular weight of 331.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-5-phenyl-1,4-dihydroimidazol-2-yl)ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 163515628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).