3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one

C25H20N2O2 — CID 144824443

IUPAC3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20N2O2/c1-3-21-17-20-9-7-8-19(13-12-18-14-15-26-23(16-18)29-2)24(20)25(28)27(21)22-10-5-4-6-11-22/h4-11,14-17H,3H2,1-2H3
InChIKeyGNWTUHVIWDYELX-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.36
Rot. Bonds3

About 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one

3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one (PubChem CID 144824443) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
PubChem CID144824443
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20N2O2/c1-3-21-17-20-9-7-8-19(13-12-18-14-15-26-23(16-18)29-2)24(20)25(28)27(21)22-10-5-4-6-11-22/h4-11,14-17H,3H2,1-2H3
InChIKeyGNWTUHVIWDYELX-UHFFFAOYSA-N
XLogP4.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824442
3-ethyl-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-1-one
CID 144824555
3-ethyl-8-[2-(2-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824494
3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824660
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
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
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one
CID 144927091
ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796
3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543993
3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
CID 144926665

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one (CID 144824443) is 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one is CCc1cc2cccc(C#Cc3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?
The InChIKey is GNWTUHVIWDYELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-3-21-17-20-9-7-8-19(13-12-18-14-15-26-23(16-18)29-2)24(20)25(28)27(21)22-10-5-4-6-11-22/h4-11,14-17H,3H2,1-2H3.
What are the key properties of 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one?
3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one has a molecular weight of 380.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).