3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one

C25H20N2O — CID 144824660

IUPAC3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3ccc(C)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20N2O/c1-3-22-16-21-9-7-8-20(15-14-19-13-12-18(2)26-17-19)24(21)25(28)27(22)23-10-5-4-6-11-23/h4-13,16-17H,3H2,1-2H3
InChIKeyVCVVBMXCAWUVAB-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.66
Rot. Bonds2

About 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one

3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one (PubChem CID 144824660) has the molecular formula C25H20N2O and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
PubChem CID144824660
Molecular FormulaC25H20N2O
Molecular Weight364.45 g/mol
Exact Mass364.16
IUPAC Name3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3ccc(C)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20N2O/c1-3-22-16-21-9-7-8-20(15-14-19-13-12-18(2)26-17-19)24(21)25(28)27(22)23-10-5-4-6-11-23/h4-13,16-17H,3H2,1-2H3
InChIKeyVCVVBMXCAWUVAB-UHFFFAOYSA-N
XLogP4.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-8-[2-(2-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824494
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
3-ethyl-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-1-one
CID 144824555
3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824443
8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144824598
8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 167067236
3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one
CID 144927091
3-ethyl-N-methyl-1-oxo-2-phenylisoquinoline-8-carboxamide
CID 144514885
(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide
CID 166669355
3-amino-1-methyl-N-[1-[8-[2-(6-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
CID 144824929
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide
CID 144825011
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide
CID 144824512

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one (CID 144824660) is 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one is CCc1cc2cccc(C#Cc3ccc(C)nc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?
The InChIKey is VCVVBMXCAWUVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O/c1-3-22-16-21-9-7-8-20(15-14-19-13-12-18(2)26-17-19)24(21)25(28)27(22)23-10-5-4-6-11-23/h4-13,16-17H,3H2,1-2H3.
What are the key properties of 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?
3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one has a molecular weight of 364.45 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).